cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide

C27H33FN4O2 — CID 159106648

About cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide (PubChem CID 159106648) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide
• PubChem CID: 159106648
• Molecular Formula: C27H33FN4O2
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.26
• IUPAC Name: cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide
• SMILES: CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4ncn(C(C)C)c4c3)c(C)cn2)C1
• InChI: InChI=1S/C27H33FN4O2/c1-5-21(33)10-18-7-6-8-19(9-18)27(34)31-25-13-22(17(4)14-29-25)20-11-23(28)26-24(12-20)32(15-30-26)16(2)3/h11-16,18-19H,5-10H2,1-4H3,(H,29,31,34)/t18-,19+/m1/s1
• InChIKey: KDYVSIGUGVRNRW-MOPGFXCFSA-N
• XLogP: 6.24
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide (CID 159106648) is cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide is CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4ncn(C(C)C)c4c3)c(C)cn2)C1.

What is the InChIKey of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?

The InChIKey is KDYVSIGUGVRNRW-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-5-21(33)10-18-7-6-8-19(9-18)27(34)31-25-13-22(17(4)14-29-25)20-11-23(28)26-24(12-20)32(15-30-26)16(2)3/h11-16,18-19H,5-10H2,1-4H3,(H,29,31,34)/t18-,19+/m1/s1.

What are the key properties of cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide?

cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 159106648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).