N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

C30H32F2N6O — CID 162146498

About N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 162146498) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
• PubChem CID: 162146498
• Molecular Formula: C30H32F2N6O
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)N[C@@H]1CN(C2CCC2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H32F2N6O/c1-19-28(38(23-7-4-3-5-8-23)35-30(19)21-15-33-36(2)16-21)14-29(39)34-27-18-37(22-9-6-10-22)17-24(27)20-11-12-25(31)26(32)13-20/h3-5,7-8,11-13,15-16,22,24,27H,6,9-10,14,17-18H2,1-2H3,(H,34,39)/t24-,27+/m0/s1
• InChIKey: ZKPWULBSDDQIQK-RPLLCQBOSA-N
• XLogP: 4.54
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The IUPAC name of N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (CID 162146498) is N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)N[C@@H]1CN(C2CCC2)C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

The InChIKey is ZKPWULBSDDQIQK-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H32F2N6O/c1-19-28(38(23-7-4-3-5-8-23)35-30(19)21-15-33-36(2)16-21)14-29(39)34-27-18-37(22-9-6-10-22)17-24(27)20-11-12-25(31)26(32)13-20/h3-5,7-8,11-13,15-16,22,24,27H,6,9-10,14,17-18H2,1-2H3,(H,34,39)/t24-,27+/m0/s1.

What are the key properties of N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?

N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 530.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 162146498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).