4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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

C35H38F2N10O3 — CID 145165580

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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(\c1ccc(OC(F)F)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/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/b39-30+/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-XMSCHRRUSA-N
MW684.75 g/mol
LogP3.18
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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 145165580) has the molecular formula C35H38F2N10O3 and a molecular weight of 684.75 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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 CID145165580
Molecular FormulaC35H38F2N10O3
Molecular Weight684.75 g/mol
Exact Mass684.31
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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(\c1ccc(OC(F)F)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/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/b39-30+/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-XMSCHRRUSA-N
XLogP3.18
TPSA179.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.75
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[6-(difluoromethoxy)pyridine-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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 145165580) is 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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(\c1ccc(OC(F)F)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-(difluoromethoxy)pyridine-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 JIBCAMHCBDLYDA-XMSCHRRUSA-N. The full InChI is InChI=1S/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/b39-30+/t35-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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-(difluoromethoxy)pyridine-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 684.75 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-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 145165580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).