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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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).