N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C40H40FN7O3 — CID 135176392

IUPACN-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3cc(CN4CCC(C(O)=C5CCC5)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F
InChIInChI=1S/C40H40FN7O3/c1-23-28(30-11-6-12-31(35(30)41)44-39(50)38-43-33-22-46(2)15-14-34(33)47(38)3)9-5-10-29(23)40-45-32-18-24(17-27(19-42)37(32)51-40)20-48-16-13-26(21-48)36(49)25-7-4-8-25/h5-6,9-12,17-18,26,49H,4,7-8,13-16,20-22H2,1-3H3,(H,44,50)
InChIKeyBEYQGYIPWWZURS-UHFFFAOYSA-N
MW685.80 g/mol
LogP7.27
Rot. Bonds7

About N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 135176392) has the molecular formula C40H40FN7O3 and a molecular weight of 685.80 g/mol. Its IUPAC name is N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID135176392
Molecular FormulaC40H40FN7O3
Molecular Weight685.80 g/mol
Exact Mass685.32
IUPAC NameN-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3cc(CN4CCC(C(O)=C5CCC5)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F
InChIInChI=1S/C40H40FN7O3/c1-23-28(30-11-6-12-31(35(30)41)44-39(50)38-43-33-22-46(2)15-14-34(33)47(38)3)9-5-10-29(23)40-45-32-18-24(17-27(19-42)37(32)51-40)20-48-16-13-26(21-48)36(49)25-7-4-8-25/h5-6,9-12,17-18,26,49H,4,7-8,13-16,20-22H2,1-3H3,(H,44,50)
InChIKeyBEYQGYIPWWZURS-UHFFFAOYSA-N
XLogP7.27
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 135176392) is N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3cc(CN4CCC(C(O)=C5CCC5)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F.
What is the InChIKey of N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is BEYQGYIPWWZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN7O3/c1-23-28(30-11-6-12-31(35(30)41)44-39(50)38-43-33-22-46(2)15-14-34(33)47(38)3)9-5-10-29(23)40-45-32-18-24(17-27(19-42)37(32)51-40)20-48-16-13-26(21-48)36(49)25-7-4-8-25/h5-6,9-12,17-18,26,49H,4,7-8,13-16,20-22H2,1-3H3,(H,44,50).
What are the key properties of N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 685.80 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 135176392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).