4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C34H37FN10O2 — CID 147723118

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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(\c1ccc(F)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C34H37FN10O2/c1-39-21-41-32(38)24-4-2-22(3-5-24)23-10-14-44(15-11-23)29(46)19-43-16-12-34(20-43)13-17-45(33(34)47)28-9-7-26(36)31(42-28)30(37)27-8-6-25(35)18-40-27/h2-10,18,21,37H,11-17,19-20,36H2,1H3,(H2,38,39,41)/b37-30+/t34-/m0/s1
InChIKeyGWYRVTOSTXFHDJ-BDIZFYANSA-N
MW636.74 g/mol
LogP2.72
Rot. Bonds8

About 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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 147723118) has the molecular formula C34H37FN10O2 and a molecular weight of 636.74 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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 CID147723118
Molecular FormulaC34H37FN10O2
Molecular Weight636.74 g/mol
Exact Mass636.31
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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(\c1ccc(F)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C34H37FN10O2/c1-39-21-41-32(38)24-4-2-22(3-5-24)23-10-14-44(15-11-23)29(46)19-43-16-12-34(20-43)13-17-45(33(34)47)28-9-7-26(36)31(42-28)30(37)27-8-6-25(35)18-40-27/h2-10,18,21,37H,11-17,19-20,36H2,1H3,(H2,38,39,41)/b37-30+/t34-/m0/s1
InChIKeyGWYRVTOSTXFHDJ-BDIZFYANSA-N
XLogP2.72
TPSA170.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.74
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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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Related Compounds

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2-[(8R)-8-(3,5-difluorophenyl)-8-ethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]acetamide
CID 70683851
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CID 73356952
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US10251893, Cpd 190
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CID 58447773
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CID 58447812
4-[4-[6-(2-Fluoro-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 132162070

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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 147723118) is 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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(\c1ccc(F)cn1)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-(5-fluoropyridine-2-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 GWYRVTOSTXFHDJ-BDIZFYANSA-N. The full InChI is InChI=1S/C34H37FN10O2/c1-39-21-41-32(38)24-4-2-22(3-5-24)23-10-14-44(15-11-23)29(46)19-43-16-12-34(20-43)13-17-45(33(34)47)28-9-7-26(36)31(42-28)30(37)27-8-6-25(35)18-40-27/h2-10,18,21,37H,11-17,19-20,36H2,1H3,(H2,38,39,41)/b37-30+/t34-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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-(5-fluoropyridine-2-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 636.74 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(5-fluoropyridine-2-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 147723118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).