(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide

C29H32F2N6O — CID 126962414

IUPAC(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1
InChIKeyBAGJAPIDXZLKQM-MHZLTWQESA-N
MW518.61 g/mol
LogP6.13
Rot. Bonds6

About (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide

(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide (PubChem CID 126962414) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide
PubChem CID126962414
Molecular FormulaC29H32F2N6O
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1
InChIKeyBAGJAPIDXZLKQM-MHZLTWQESA-N
XLogP6.13
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide?
The IUPAC name of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide (CID 126962414) is (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide is O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21.
What is the InChIKey of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide?
The InChIKey is BAGJAPIDXZLKQM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1.
What are the key properties of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide?
(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide has a molecular weight of 518.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 126962414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).