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

C31H37ClF2N4O — CID 70685575

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70685575) has the molecular formula C31H37ClF2N4O and a molecular weight of 555.11 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-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-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 70685575
• Molecular Formula: C31H37ClF2N4O
• Molecular Weight: 555.11 g/mol
• Exact Mass: 554.26
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-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)c(C)c2)n1
• InChI: InChI=1S/C31H37ClF2N4O/c1-19-14-23(7-9-27(19)32)38-29(15-20(2)35-38)21-10-12-36(13-11-21)30(39)26-18-37(31(3,4)5)17-25(26)24-8-6-22(33)16-28(24)34/h6-9,14-16,21,25-26H,10-13,17-18H2,1-5H3/t25-,26+/m0/s1
• InChIKey: BGCCYGFALRFDOR-IZZNHLLZSA-N
• XLogP: 6.64
• 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	555.11
LogP ≤ 5	6.64
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-chloro-3-methylphenyl)-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-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (CID 70685575) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-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-chloro-3-methylphenyl)-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-chloro-3-methylphenyl)-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)c(C)c2)n1.

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

The InChIKey is BGCCYGFALRFDOR-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H37ClF2N4O/c1-19-14-23(7-9-27(19)32)38-29(15-20(2)35-38)21-10-12-36(13-11-21)30(39)26-18-37(31(3,4)5)17-25(26)24-8-6-22(33)16-28(24)34/h6-9,14-16,21,25-26H,10-13,17-18H2,1-5H3/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-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 555.11 g/mol, XLogP of 6.64, 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-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70685575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).