N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C25H29Cl2FN6O3S — CID 58029976

About N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029976) has the molecular formula C25H29Cl2FN6O3S and a molecular weight of 583.52 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58029976
• Molecular Formula: C25H29Cl2FN6O3S
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCC[C@@H](CF)C3)n2n1
• InChI: InChI=1S/C25H29Cl2FN6O3S/c1-38(36,37)31-19-8-7-17(26)11-18(19)25(35)33-10-3-2-6-21(33)20-12-23-29-22(27)13-24(34(23)30-20)32-9-4-5-16(14-28)15-32/h7-8,11-13,16,21,31H,2-6,9-10,14-15H2,1H3/t16-,21-/m0/s1
• InChIKey: VCSYBNNCJNKAPY-KKSFZXQISA-N
• XLogP: 4.96
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	4.96
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-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029976) is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCC[C@@H](CF)C3)n2n1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is VCSYBNNCJNKAPY-KKSFZXQISA-N. The full InChI is InChI=1S/C25H29Cl2FN6O3S/c1-38(36,37)31-19-8-7-17(26)11-18(19)25(35)33-10-3-2-6-21(33)20-12-23-29-22(27)13-24(34(23)30-20)32-9-4-5-16(14-28)15-32/h7-8,11-13,16,21,31H,2-6,9-10,14-15H2,1H3/t16-,21-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 583.52 g/mol, XLogP of 4.96, 6 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-chloro-7-[(3R)-3-(fluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).