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

C25H30ClFN6O3S — CID 58029654

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

N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029654) has the molecular formula C25H30ClFN6O3S and a molecular weight of 549.07 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58029654
• Molecular Formula: C25H30ClFN6O3S
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C)C(F)C1
• InChI: InChI=1S/C25H30ClFN6O3S/c1-15-12-31(14-19(15)27)24-16(2)13-33-23(28-24)11-21(29-33)22-6-4-5-9-32(22)25(34)18-10-17(26)7-8-20(18)30-37(3,35)36/h7-8,10-11,13,15,19,22,30H,4-6,9,12,14H2,1-3H3/t15?,19?,22-/m0/s1
• InChIKey: SCTOEIVSEJPVSP-PNMBIXSGSA-N
• XLogP: 4.22
• 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	549.07
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029654) is N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-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-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C)C(F)C1.

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

The InChIKey is SCTOEIVSEJPVSP-PNMBIXSGSA-N. The full InChI is InChI=1S/C25H30ClFN6O3S/c1-15-12-31(14-19(15)27)24-16(2)13-33-23(28-24)11-21(29-33)22-6-4-5-9-32(22)25(34)18-10-17(26)7-8-20(18)30-37(3,35)36/h7-8,10-11,13,15,19,22,30H,4-6,9,12,14H2,1-3H3/t15?,19?,22-/m0/s1.

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

N-[4-chloro-2-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 549.07 g/mol, XLogP of 4.22, 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-[(2S)-2-[5-(3-fluoro-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).