N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone

C98H118ClF4N25O10S3 — CID 162038133

About N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone

N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 162038133) has the molecular formula C98H118ClF4N25O10S3 and a molecular weight of 2013.83 g/mol. Its IUPAC name is N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 162038133
• Molecular Formula: C98H118ClF4N25O10S3
• Molecular Weight: 2013.83 g/mol
• Exact Mass: 2011.83
• IUPAC Name: N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(C(F)(F)F)n4)nn3cc2C)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCC(N)C3)n2n1.Cc1cc(N2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)nn12.Cc1ccc(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C27H35ClN8O3S.C25H29F3N6O.C24H29N5O3S.C22H25FN6O3S/c1-40(38,39)32-21-9-8-18(28)14-20(21)27(37)35-13-3-2-7-23(35)22-15-25-30-24(33-11-5-12-33)16-26(36(25)31-22)34-10-4-6-19(29)17-34;1-3-17-10-12-32(15-17)23-16(2)14-34-22(30-23)13-19(31-34)20-8-4-5-11-33(20)24(35)18-7-6-9-21(29-18)25(26,27)28;1-15-7-10-18(20(12-15)27-33(3,31)32)24(30)28-11-5-4-6-22(28)21-14-23-25-19(17-8-9-17)13-16(2)29(23)26-21;1-14-11-20(27-9-10-27)24-21-13-18(25-29(14)21)19-5-3-4-8-28(19)22(30)16-12-15(23)6-7-17(16)26-33(2,31)32/h8-9,14-16,19,23,32H,2-7,10-13,17,29H2,1H3;6-7,9,13-14,17,20H,3-5,8,10-12,15H2,1-2H3;7,10,12-14,17,22,27H,4-6,8-9,11H2,1-3H3;6-7,11-13,19,26H,3-5,8-10H2,1-2H3/t19?,23-;17-,20-;22-;19-/m0000/s1
• InChIKey: YWXMQZXSVZSYDY-PYUSCYTDSA-N
• XLogP: 15.01
• TPSA: 392.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.83
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (CID 162038133) is N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(C(F)(F)F)n4)nn3cc2C)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCC(N)C3)n2n1.Cc1cc(N2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)nn12.Cc1ccc(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c(NS(C)(=O)=O)c1.

What is the InChIKey of N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is YWXMQZXSVZSYDY-PYUSCYTDSA-N. The full InChI is InChI=1S/C27H35ClN8O3S.C25H29F3N6O.C24H29N5O3S.C22H25FN6O3S/c1-40(38,39)32-21-9-8-18(28)14-20(21)27(37)35-13-3-2-7-23(35)22-15-25-30-24(33-11-5-12-33)16-26(36(25)31-22)34-10-4-6-19(29)17-34;1-3-17-10-12-32(15-17)23-16(2)14-34-22(30-23)13-19(31-34)20-8-4-5-11-33(20)24(35)18-7-6-9-21(29-18)25(26,27)28;1-15-7-10-18(20(12-15)27-33(3,31)32)24(30)28-11-5-4-6-22(28)21-14-23-25-19(17-8-9-17)13-16(2)29(23)26-21;1-14-11-20(27-9-10-27)24-21-13-18(25-29(14)21)19-5-3-4-8-28(19)22(30)16-12-15(23)6-7-17(16)26-33(2,31)32/h8-9,14-16,19,23,32H,2-7,10-13,17,29H2,1H3;6-7,9,13-14,17,20H,3-5,8,10-12,15H2,1-2H3;7,10,12-14,17,22,27H,4-6,8-9,11H2,1-3H3;6-7,11-13,19,26H,3-5,8-10H2,1-2H3/t19?,23-;17-,20-;22-;19-/m0000/s1.

What are the key properties of N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?

N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 2013.83 g/mol, XLogP of 15.01, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[7-(3-aminopiperidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(aziridin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-methylphenyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 162038133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).