1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one

C30H31F3N6O2 — CID 10347896

IUPAC1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H31F3N6O2/c31-21-1-4-26-27(16-21)39(23-2-3-24(32)25(33)17-23)30(41)38(26)22-8-13-37(14-9-22)29(40)20-6-11-36(12-7-20)18-19-5-10-35-28(34)15-19/h1-5,10,15-17,20,22H,6-9,11-14,18H2,(H2,34,35)
InChIKeyOKCJFCOBXGHPBV-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.26
Rot. Bonds5

About 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one (PubChem CID 10347896) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one
PubChem CID10347896
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H31F3N6O2/c31-21-1-4-26-27(16-21)39(23-2-3-24(32)25(33)17-23)30(41)38(26)22-8-13-37(14-9-22)29(40)20-6-11-36(12-7-20)18-19-5-10-35-28(34)15-19/h1-5,10,15-17,20,22H,6-9,11-14,18H2,(H2,34,35)
InChIKeyOKCJFCOBXGHPBV-UHFFFAOYSA-N
XLogP4.26
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one?
The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one (CID 10347896) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1.
What is the InChIKey of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one?
The InChIKey is OKCJFCOBXGHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c31-21-1-4-26-27(16-21)39(23-2-3-24(32)25(33)17-23)30(41)38(26)22-8-13-37(14-9-22)29(40)20-6-11-36(12-7-20)18-19-5-10-35-28(34)15-19/h1-5,10,15-17,20,22H,6-9,11-14,18H2,(H2,34,35).
What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one?
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one has a molecular weight of 564.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one is sourced from PubChem (CID 10347896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).