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

C30H31F3N6O2 — CID 10099429

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

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one (PubChem CID 10099429) 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-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
PubChem CID10099429
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-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cc(F)cc(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H31F3N6O2/c31-21-1-2-26-27(17-21)39(25-15-22(32)14-23(33)16-25)30(41)38(26)24-6-11-37(12-7-24)29(40)20-4-9-36(10-5-20)18-19-3-8-35-28(34)13-19/h1-3,8,13-17,20,24H,4-7,9-12,18H2,(H2,34,35)
InChIKeyPHYADSPDZPCYNR-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

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Related Compounds

1-[1-[1-[(2-Amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one
CID 10075685
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
1-(2-(piperidin-1-yl)ethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 44215838
1-(2-(dimethylamino)ethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 46933385
1-(2-morpholinoethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 46933530
1-(2-hydroxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49864903
1-(3-ethoxypropyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49864989
1-(3-(dimethylamino)propyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49865043
1-benzyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49865104
1-(4-chlorobenzyl)-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49865162
1-[1-[1-[(2-Amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 58863171
3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863232

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?
The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one (CID 10099429) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-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-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cc(F)cc(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-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?
The InChIKey is PHYADSPDZPCYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c31-21-1-2-26-27(17-21)39(25-15-22(32)14-23(33)16-25)30(41)38(26)24-6-11-37(12-7-24)29(40)20-4-9-36(10-5-20)18-19-3-8-35-28(34)13-19/h1-3,8,13-17,20,24H,4-7,9-12,18H2,(H2,34,35).
What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-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-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one is sourced from PubChem (CID 10099429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).