(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide

C28H30F2N6O2 — CID 126962451

IUPAC(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H30F2N6O2/c29-21-15-23-24(16-22(21)30)36(27(34-23)19-7-8-25(31-17-19)35-12-4-11-32-35)26(18-9-13-38-14-10-18)28(37)33-20-5-2-1-3-6-20/h4,7-8,11-12,15-18,20,26H,1-3,5-6,9-10,13-14H2,(H,33,37)/t26-/m0/s1
InChIKeySFGFCSZKTCPJKT-SANMLTNESA-N
MW520.58 g/mol
LogP4.98
Rot. Bonds6

About (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide

(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide (PubChem CID 126962451) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide
PubChem CID126962451
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H30F2N6O2/c29-21-15-23-24(16-22(21)30)36(27(34-23)19-7-8-25(31-17-19)35-12-4-11-32-35)26(18-9-13-38-14-10-18)28(37)33-20-5-2-1-3-6-20/h4,7-8,11-12,15-18,20,26H,1-3,5-6,9-10,13-14H2,(H,33,37)/t26-/m0/s1
InChIKeySFGFCSZKTCPJKT-SANMLTNESA-N
XLogP4.98
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide (CID 126962451) is (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide is O=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21.
What is the InChIKey of (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide?
The InChIKey is SFGFCSZKTCPJKT-SANMLTNESA-N. The full InChI is InChI=1S/C28H30F2N6O2/c29-21-15-23-24(16-22(21)30)36(27(34-23)19-7-8-25(31-17-19)35-12-4-11-32-35)26(18-9-13-38-14-10-18)28(37)33-20-5-2-1-3-6-20/h4,7-8,11-12,15-18,20,26H,1-3,5-6,9-10,13-14H2,(H,33,37)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide?
(2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide has a molecular weight of 520.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 126962451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).