4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C147H168F2N38O11S — CID 160665193

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1nc(OC)ccc1F.[H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1ncc(OC)cc1F.[H]/N=C(\c1ccc(OC2CCC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(SC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H44N10O3.C37H44N10O2S.2C36H40FN9O3/c1-42-24-44-36(41)27-7-5-25(6-8-27)26-13-17-47(18-14-26)33(49)22-46-19-15-38(23-46)16-20-48(37(38)50)31-11-10-30(39)35(45-31)34(40)28-9-12-32(43-21-28)51-29-3-2-4-29;1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-41-22-42-34(40)25-5-3-23(4-6-25)24-11-15-45(16-12-24)31(47)20-44-17-13-36(21-44)14-18-46(35(36)48)26-7-9-29(38)27(19-26)32(39)33-28(37)8-10-30(43-33)49-2;1-41-22-43-34(40)25-5-3-23(4-6-25)24-9-13-45(14-10-24)31(47)20-44-15-11-36(21-44)12-16-46(35(36)48)26-7-8-30(38)28(17-26)32(39)33-29(37)18-27(49-2)19-42-33/h5-13,21,24,29,40H,2-4,14-20,22-23,39H2,1H3,(H2,41,42,44);4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,43);3-11,19,22,39H,12-18,20-21,38H2,1-2H3,(H2,40,41,42);3-9,17-19,22,39H,10-16,20-21,38H2,1-2H3,(H2,40,41,43)/b40-34+;39-33+;2*39-32-/t38-;37-;2*36-/m0000/s1
InChIKeyRMEWLKBCLXTFCT-VYWVWJTCSA-N
MW2713.28 g/mol
LogP14.27
Rot. Bonds38

About 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 160665193) has the molecular formula C147H168F2N38O11S and a molecular weight of 2713.28 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID160665193
Molecular FormulaC147H168F2N38O11S
Molecular Weight2713.28 g/mol
Exact Mass2711.34
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1nc(OC)ccc1F.[H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1ncc(OC)cc1F.[H]/N=C(\c1ccc(OC2CCC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(SC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H44N10O3.C37H44N10O2S.2C36H40FN9O3/c1-42-24-44-36(41)27-7-5-25(6-8-27)26-13-17-47(18-14-26)33(49)22-46-19-15-38(23-46)16-20-48(37(38)50)31-11-10-30(39)35(45-31)34(40)28-9-12-32(43-21-28)51-29-3-2-4-29;1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-41-22-42-34(40)25-5-3-23(4-6-25)24-11-15-45(16-12-24)31(47)20-44-17-13-36(21-44)14-18-46(35(36)48)26-7-9-29(38)27(19-26)32(39)33-28(37)8-10-30(43-33)49-2;1-41-22-43-34(40)25-5-3-23(4-6-25)24-9-13-45(14-10-24)31(47)20-44-15-11-36(21-44)12-16-46(35(36)48)26-7-8-30(38)28(17-26)32(39)33-29(37)18-27(49-2)19-42-33/h5-13,21,24,29,40H,2-4,14-20,22-23,39H2,1H3,(H2,41,42,44);4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,43);3-11,19,22,39H,12-18,20-21,38H2,1-2H3,(H2,40,41,42);3-9,17-19,22,39H,10-16,20-21,38H2,1-2H3,(H2,40,41,43)/b40-34+;39-33+;2*39-32-/t38-;37-;2*36-/m0000/s1
InChIKeyRMEWLKBCLXTFCT-VYWVWJTCSA-N
XLogP14.27
TPSA682.91 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002713.28
LogP ≤ 514.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 154586826
4-[1-[2-[(5S)-2-[5-amino-6-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 154586796
(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 154586790
4-[1-[2-[(5S)-2-[4-amino-3-(4-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 158629011
4-[1-[2-[(5S)-2-[4-amino-3-(5-ethynylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 159884142
4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 146412294
4-[1-[2-[2-[4-amino-3-(6-methylpyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[3-[2-[4-amino-3-(2-methylpyridine-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[3-[(5R)-2-[4-amino-3-(2-methylpyridine-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[3-[(5S)-2-[4-amino-3-(2-methylpyridine-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]prop-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 160829012
4-[1-[2-[(5S)-2-[4-amino-3-(1-methylidene-1-oxothiane-4-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 160502248
4-[1-[2-[(5S)-2-[5-amino-6-(3-methyl-2H-indazole-5-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 154968133
[amino-[2-amino-5-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]methylidene]-methanimidoyl-(methyliminomethyl)azanium
CID 156677556
(5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen
CID 145165658
4-[1-[2-[(5S)-2-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 147465039

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 160665193) is 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1nc(OC)ccc1F.[H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1ncc(OC)cc1F.[H]/N=C(\c1ccc(OC2CCC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(SC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is RMEWLKBCLXTFCT-VYWVWJTCSA-N. The full InChI is InChI=1S/C38H44N10O3.C37H44N10O2S.2C36H40FN9O3/c1-42-24-44-36(41)27-7-5-25(6-8-27)26-13-17-47(18-14-26)33(49)22-46-19-15-38(23-46)16-20-48(37(38)50)31-11-10-30(39)35(45-31)34(40)28-9-12-32(43-21-28)51-29-3-2-4-29;1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-41-22-42-34(40)25-5-3-23(4-6-25)24-11-15-45(16-12-24)31(47)20-44-17-13-36(21-44)14-18-46(35(36)48)26-7-9-29(38)27(19-26)32(39)33-28(37)8-10-30(43-33)49-2;1-41-22-43-34(40)25-5-3-23(4-6-25)24-9-13-45(14-10-24)31(47)20-44-15-11-36(21-44)12-16-46(35(36)48)26-7-8-30(38)28(17-26)32(39)33-29(37)18-27(49-2)19-42-33/h5-13,21,24,29,40H,2-4,14-20,22-23,39H2,1H3,(H2,41,42,44);4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3,(H2,40,41,43);3-11,19,22,39H,12-18,20-21,38H2,1-2H3,(H2,40,41,42);3-9,17-19,22,39H,10-16,20-21,38H2,1-2H3,(H2,40,41,43)/b40-34+;39-33+;2*39-32-/t38-;37-;2*36-/m0000/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 2713.28 g/mol, XLogP of 14.27, 38 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-5-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(3-fluoro-6-methoxypyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-ylsulfanylpyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 160665193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).