[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone

C30H34ClF3N4O — CID 54670732

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 54670732) has the molecular formula C30H34ClF3N4O and a molecular weight of 559.08 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 54670732
• Molecular Formula: C30H34ClF3N4O
• Molecular Weight: 559.08 g/mol
• Exact Mass: 558.24
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• SMILES: Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
• InChIKey: UGINLDOCQNRWSG-BJKOFHAPSA-N
• XLogP: 6.47
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.08
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (CID 54670732) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1.

What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The InChIKey is UGINLDOCQNRWSG-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 559.08 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 54670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).