N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C21H26F4N6O3S — CID 142483158

About N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483158) has the molecular formula C21H26F4N6O3S and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 142483158
• Molecular Formula: C21H26F4N6O3S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(N4CC[C@@H](F)C4)c3)CC2)n1
• InChI: InChI=1S/C21H26F4N6O3S/c1-35(33,34)27-19-5-7-31(26-19)20(32)29-10-8-28(9-11-29)13-15-2-3-17(21(23,24)25)18(12-15)30-6-4-16(22)14-30/h2-3,5,7,12,16H,4,6,8-11,13-14H2,1H3,(H,26,27)/t16-/m1/s1
• InChIKey: INYYOWWYPRSBFZ-MRXNPFEDSA-N
• XLogP: 2.61
• 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	518.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483158) is N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(N4CC[C@@H](F)C4)c3)CC2)n1.

What is the InChIKey of N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is INYYOWWYPRSBFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F4N6O3S/c1-35(33,34)27-19-5-7-31(26-19)20(32)29-10-8-28(9-11-29)13-15-2-3-17(21(23,24)25)18(12-15)30-6-4-16(22)14-30/h2-3,5,7,12,16H,4,6,8-11,13-14H2,1H3,(H,26,27)/t16-/m1/s1.

What are the key properties of N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 518.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).