N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C46H52Cl2F2N10O7S2 — CID 157371984

About N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 157371984) has the molecular formula C46H52Cl2F2N10O7S2 and a molecular weight of 1030.02 g/mol. Its IUPAC name is N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 157371984
• Molecular Formula: C46H52Cl2F2N10O7S2
• Molecular Weight: 1030.02 g/mol
• Exact Mass: 1028.28
• IUPAC Name: N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: CS(=O)(=O)Nc1c(Cl)cc(F)cc1C(=O)O.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)cc(Cl)c3NS(C)(=O)=O)nn12
• InChI: InChI=1S/C23H25ClFN5O3S.C15H20N4.C8H7ClFNO4S/c1-13-9-18(14-6-7-14)26-21-12-19(27-30(13)21)20-5-3-4-8-29(20)23(31)16-10-15(25)11-17(24)22(16)28-34(2,32)33;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;1-16(14,15)11-7-5(8(12)13)2-4(10)3-6(7)9/h9-12,14,20,28H,3-8H2,1-2H3;8-9,11-12,16H,2-7H2,1H3;2-3,11H,1H3,(H,12,13)/t20-;12-;/m00./s1
• InChIKey: BJWJPYBDGXBYBR-DSHWMIDTSA-N
• XLogP: 8.73
• TPSA: 222.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.02
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 157371984) is N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)Nc1c(Cl)cc(F)cc1C(=O)O.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)cc(Cl)c3NS(C)(=O)=O)nn12.

What is the InChIKey of N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is BJWJPYBDGXBYBR-DSHWMIDTSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S.C15H20N4.C8H7ClFNO4S/c1-13-9-18(14-6-7-14)26-21-12-19(27-30(13)21)20-5-3-4-8-29(20)23(31)16-10-15(25)11-17(24)22(16)28-34(2,32)33;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;1-16(14,15)11-7-5(8(12)13)2-4(10)3-6(7)9/h9-12,14,20,28H,3-8H2,1-2H3;8-9,11-12,16H,2-7H2,1H3;2-3,11H,1H3,(H,12,13)/t20-;12-;/m00./s1.

What are the key properties of N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 1030.02 g/mol, XLogP of 8.73, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157371984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).