N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H29ClF2N6O3S — CID 142483107

About N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483107) has the molecular formula C22H29ClF2N6O3S and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 142483107
• Molecular Formula: C22H29ClF2N6O3S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: C[C@@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(Cl)c(N2CCC(F)(F)CC2)c1
• InChI: InChI=1S/C22H29ClF2N6O3S/c1-16-14-30(21(32)31-8-5-20(26-31)27-35(2,33)34)12-11-29(16)15-17-3-4-18(23)19(13-17)28-9-6-22(24,25)7-10-28/h3-5,8,13,16H,6-7,9-12,14-15H2,1-2H3,(H,26,27)/t16-/m1/s1
• InChIKey: SNXFHPCCXIVXPV-MRXNPFEDSA-N
• XLogP: 3.32
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483107) is N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(Cl)c(N2CCC(F)(F)CC2)c1.

What is the InChIKey of N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is SNXFHPCCXIVXPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClF2N6O3S/c1-16-14-30(21(32)31-8-5-20(26-31)27-35(2,33)34)12-11-29(16)15-17-3-4-18(23)19(13-17)28-9-6-22(24,25)7-10-28/h3-5,8,13,16H,6-7,9-12,14-15H2,1-2H3,(H,26,27)/t16-/m1/s1.

What are the key properties of N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 531.03 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).