(3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one

C29H31F2N5O4 — CID 177380228

About (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one

(3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one (PubChem CID 177380228) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
• PubChem CID: 177380228
• Molecular Formula: C29H31F2N5O4
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
• SMILES: COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1F
• InChI: InChI=1S/C29H31F2N5O4/c1-15-26(16(2)40-34-15)17-5-10-24-23(11-17)33-27(35(24)18-6-8-20(38-3)9-7-18)25-13-22(31)29(37)36(25)19-12-21(30)28(39-4)32-14-19/h5,10-12,14,18,20,22,25H,6-9,13H2,1-4H3/t18?,20?,22-,25-/m0/s1
• InChIKey: RIMDREDKQKKGAQ-YKKNZSRISA-N
• XLogP: 5.80
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?

The IUPAC name of (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one (CID 177380228) is (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?

The canonical SMILES for (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one is COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1F.

What is the InChIKey of (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?

The InChIKey is RIMDREDKQKKGAQ-YKKNZSRISA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-15-26(16(2)40-34-15)17-5-10-24-23(11-17)33-27(35(24)18-6-8-20(38-3)9-7-18)25-13-22(31)29(37)36(25)19-12-21(30)28(39-4)32-14-19/h5,10-12,14,18,20,22,25H,6-9,13H2,1-4H3/t18?,20?,22-,25-/m0/s1.

What are the key properties of (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?

(3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 551.59 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 177380228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).