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

C30H35ClF2N4O — CID 70691913

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70691913) has the molecular formula C30H35ClF2N4O and a molecular weight of 541.09 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 70691913
• Molecular Formula: C30H35ClF2N4O
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chlorophenyl)-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(Cl)cc2)n1
• InChI: InChI=1S/C30H35ClF2N4O/c1-19-15-28(37(34-19)23-8-5-21(31)6-9-23)20-11-13-35(14-12-20)29(38)26-18-36(30(2,3)4)17-25(26)24-10-7-22(32)16-27(24)33/h5-10,15-16,20,25-26H,11-14,17-18H2,1-4H3/t25-,26+/m0/s1
• InChIKey: UBXRKHNWPBAFAR-IZZNHLLZSA-N
• XLogP: 6.33
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	6.33
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-(4-chlorophenyl)-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-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (CID 70691913) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(Cl)cc2)n1.

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

The InChIKey is UBXRKHNWPBAFAR-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35ClF2N4O/c1-19-15-28(37(34-19)23-8-5-21(31)6-9-23)20-11-13-35(14-12-20)29(38)26-18-36(30(2,3)4)17-25(26)24-10-7-22(32)16-27(24)33/h5-10,15-16,20,25-26H,11-14,17-18H2,1-4H3/t25-,26+/m0/s1.

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 541.09 g/mol, XLogP of 6.33, 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-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).