N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C29H25F2N5OS — CID 122695226

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCn1cnc2ccc(-c3ccc(CNc4nc5c(cc4C(=O)NCc4ccc(F)c(F)c4)CCC5)s3)cc21
InChIInChI=1S/C29H25F2N5OS/c1-36-16-34-25-9-6-19(13-26(25)36)27-10-7-20(38-27)15-32-28-21(12-18-3-2-4-24(18)35-28)29(37)33-14-17-5-8-22(30)23(31)11-17/h5-13,16H,2-4,14-15H2,1H3,(H,32,35)(H,33,37)
InChIKeyXDDLAHIRMWXAGZ-UHFFFAOYSA-N
MW529.62 g/mol
LogP6.01
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 122695226) has the molecular formula C29H25F2N5OS and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID122695226
Molecular FormulaC29H25F2N5OS
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCn1cnc2ccc(-c3ccc(CNc4nc5c(cc4C(=O)NCc4ccc(F)c(F)c4)CCC5)s3)cc21
InChIInChI=1S/C29H25F2N5OS/c1-36-16-34-25-9-6-19(13-26(25)36)27-10-7-20(38-27)15-32-28-21(12-18-3-2-4-24(18)35-28)29(37)33-14-17-5-8-22(30)23(31)11-17/h5-13,16H,2-4,14-15H2,1H3,(H,32,35)(H,33,37)
InChIKeyXDDLAHIRMWXAGZ-UHFFFAOYSA-N
XLogP6.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 122695226) is N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is Cn1cnc2ccc(-c3ccc(CNc4nc5c(cc4C(=O)NCc4ccc(F)c(F)c4)CCC5)s3)cc21.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is XDDLAHIRMWXAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5OS/c1-36-16-34-25-9-6-19(13-26(25)36)27-10-7-20(38-27)15-32-28-21(12-18-3-2-4-24(18)35-28)29(37)33-14-17-5-8-22(30)23(31)11-17/h5-13,16H,2-4,14-15H2,1H3,(H,32,35)(H,33,37).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[5-(3-methylbenzimidazol-5-yl)thiophen-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 122695226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).