N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C24H27ClF2N6O3S — CID 76668298

About N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 76668298) has the molecular formula C24H27ClF2N6O3S and a molecular weight of 553.04 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 76668298
• Molecular Formula: C24H27ClF2N6O3S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1
• InChI: InChI=1S/C24H27ClF2N6O3S/c1-15-13-33-21(28-22(15)31-10-8-24(26,27)14-31)12-19(29-33)20-5-3-4-9-32(20)23(34)17-11-16(25)6-7-18(17)30-37(2,35)36/h6-7,11-13,20,30H,3-5,8-10,14H2,1-2H3
• InChIKey: UGWKKNYOACMERK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 76668298) is N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1.

What is the InChIKey of N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is UGWKKNYOACMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O3S/c1-15-13-33-21(28-22(15)31-10-8-24(26,27)14-31)12-19(29-33)20-5-3-4-9-32(20)23(34)17-11-16(25)6-7-18(17)30-37(2,35)36/h6-7,11-13,20,30H,3-5,8-10,14H2,1-2H3.

What are the key properties of N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 553.04 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-(3,3-difluoropyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).