1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one

C28H31FN8O2 — CID 10075685

IUPAC1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C28H31FN8O2/c29-21-1-2-23-24(16-21)37(26-17-31-9-10-33-26)28(39)36(23)22-6-13-35(14-7-22)27(38)20-4-11-34(12-5-20)18-19-3-8-32-25(30)15-19/h1-3,8-10,15-17,20,22H,4-7,11-14,18H2,(H2,30,32)
InChIKeyZEYMAJZOUSDWDE-UHFFFAOYSA-N
MW530.61 g/mol
LogP2.77
Rot. Bonds5

About 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one (PubChem CID 10075685) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one
PubChem CID10075685
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C28H31FN8O2/c29-21-1-2-23-24(16-21)37(26-17-31-9-10-33-26)28(39)36(23)22-6-13-35(14-7-22)27(38)20-4-11-34(12-5-20)18-19-3-8-32-25(30)15-19/h1-3,8-10,15-17,20,22H,4-7,11-14,18H2,(H2,30,32)
InChIKeyZEYMAJZOUSDWDE-UHFFFAOYSA-N
XLogP2.77
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[1-[(2-Amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 10099429
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-(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-[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
7-[(1~{s})-1-(4-Fluorophenyl)ethyl]-5,5-Dimethyl-2-(Pyridin-3-Ylamino)pyrrolo[2,3-D]pyrimidin-6-One
CID 127021001
1-isobutyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 49864902
1-[1-[1-[(2-Aminopyridin-4-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
CID 10030750
1-[1-[1-[(2-Amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 10347896

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one (CID 10075685) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)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]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one?
The InChIKey is ZEYMAJZOUSDWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c29-21-1-2-23-24(16-21)37(26-17-31-9-10-33-26)28(39)36(23)22-6-13-35(14-7-22)27(38)20-4-11-34(12-5-20)18-19-3-8-32-25(30)15-19/h1-3,8-10,15-17,20,22H,4-7,11-14,18H2,(H2,30,32).
What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one?
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one has a molecular weight of 530.61 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-fluoro-3-pyrazin-2-ylbenzimidazol-2-one is sourced from PubChem (CID 10075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).