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

C25H28Cl2F2N6O3S — CID 58029974

About N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(difluoromethyl)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-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029974) has the molecular formula C25H28Cl2F2N6O3S and a molecular weight of 601.51 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(difluoromethyl)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-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58029974
• Molecular Formula: C25H28Cl2F2N6O3S
• Molecular Weight: 601.51 g/mol
• Exact Mass: 600.13
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(difluoromethyl)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(N3CCCC(C(F)F)C3)n2n1
• InChI: InChI=1S/C25H28Cl2F2N6O3S/c1-39(37,38)32-18-8-7-16(26)11-17(18)25(36)34-10-3-2-6-20(34)19-12-22-30-21(27)13-23(35(22)31-19)33-9-4-5-15(14-33)24(28)29/h7-8,11-13,15,20,24,32H,2-6,9-10,14H2,1H3/t15?,20-/m0/s1
• InChIKey: KTGWEOKRJFXSLR-MBABXSBOSA-N
• XLogP: 5.26
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	5.26
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-(difluoromethyl)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-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029974) is N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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(N3CCCC(C(F)F)C3)n2n1.

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

The InChIKey is KTGWEOKRJFXSLR-MBABXSBOSA-N. The full InChI is InChI=1S/C25H28Cl2F2N6O3S/c1-39(37,38)32-18-8-7-16(26)11-17(18)25(36)34-10-3-2-6-20(34)19-12-22-30-21(27)13-23(35(22)31-19)33-9-4-5-15(14-33)24(28)29/h7-8,11-13,15,20,24,32H,2-6,9-10,14H2,1H3/t15?,20-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-chloro-7-[(3R)-3-(difluoromethyl)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-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 601.51 g/mol, XLogP of 5.26, 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-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).