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

C46H52F4N10O7S2 — CID 159294817

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

5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid (PubChem CID 159294817) has the molecular formula C46H52F4N10O7S2 and a molecular weight of 997.11 g/mol. Its IUPAC name is 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid.

Molecular Properties

• Compound Name: 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid
• PubChem CID: 159294817
• Molecular Formula: C46H52F4N10O7S2
• Molecular Weight: 997.11 g/mol
• Exact Mass: 996.34
• IUPAC Name: 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid
• SMILES: CS(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)c(F)cc3NS(C)(=O)=O)nn12
• InChI: InChI=1S/C23H25F2N5O3S.C15H20N4.C8H7F2NO4S/c1-13-9-18(14-6-7-14)26-22-12-20(27-30(13)22)21-5-3-4-8-29(21)23(31)15-10-16(24)17(25)11-19(15)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)11-7-3-6(10)5(9)2-4(7)8(12)13/h9-12,14,21,28H,3-8H2,1-2H3;8-9,11-12,16H,2-7H2,1H3;2-3,11H,1H3,(H,12,13)/t21-;12-;/m00./s1
• InChIKey: LAORJLHFNUIHEC-XSDXBZSRSA-N
• XLogP: 7.70
• 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	997.11
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid (CID 159294817) is 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid.

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

The canonical SMILES for 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid is CS(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)c(F)cc3NS(C)(=O)=O)nn12.

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

The InChIKey is LAORJLHFNUIHEC-XSDXBZSRSA-N. The full InChI is InChI=1S/C23H25F2N5O3S.C15H20N4.C8H7F2NO4S/c1-13-9-18(14-6-7-14)26-22-12-20(27-30(13)22)21-5-3-4-8-29(21)23(31)15-10-16(24)17(25)11-19(15)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)11-7-3-6(10)5(9)2-4(7)8(12)13/h9-12,14,21,28H,3-8H2,1-2H3;8-9,11-12,16H,2-7H2,1H3;2-3,11H,1H3,(H,12,13)/t21-;12-;/m00./s1.

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

5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid has a molecular weight of 997.11 g/mol, XLogP of 7.70, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-difluorophenyl]methanesulfonamide;4,5-difluoro-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 159294817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).