N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

C114H135Cl4F3N26O12S2 — CID 160900533

About N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 160900533) has the molecular formula C114H135Cl4F3N26O12S2 and a molecular weight of 2324.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 160900533
• Molecular Formula: C114H135Cl4F3N26O12S2
• Molecular Weight: 2324.44 g/mol
• Exact Mass: 2320.89
• IUPAC Name: N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
• SMILES: CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1.CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4)nn3cc2C)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(C3CCCC3)cc(N3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CC[C@@H](N)C3)n2n1
• InChI: InChI=1S/C32H35ClN6O2.C28H32ClF3N6O3.C28H35ClN6O4S.C26H33ClN8O3S/c1-3-22-14-16-37(20-22)30-21(2)19-39-29(35-30)18-27(36-39)28-11-7-8-15-38(28)32(41)25-17-24(33)12-13-26(25)34-31(40)23-9-5-4-6-10-23;1-3-18-9-11-36(15-18)25-17(2)14-38-24(34-25)13-22(35-38)23-6-4-5-10-37(23)26(39)20-12-19(29)7-8-21(20)33-27(40)41-16-28(30,31)32;1-40(37,38)32-22-10-9-20(29)16-21(22)28(36)34-11-5-4-8-25(34)24-17-26-30-23(19-6-2-3-7-19)18-27(35(26)31-24)33-12-14-39-15-13-33;1-39(37,38)31-20-7-6-17(27)13-19(20)26(36)34-11-3-2-5-22(34)21-14-24-29-23(32-9-4-10-32)15-25(35(24)30-21)33-12-8-18(28)16-33/h4-6,9-10,12-13,17-19,22,28H,3,7-8,11,14-16,20H2,1-2H3,(H,34,40);7-8,12-14,18,23H,3-6,9-11,15-16H2,1-2H3,(H,33,40);9-10,16-19,25,32H,2-8,11-15H2,1H3;6-7,13-15,18,22,31H,2-5,8-12,16,28H2,1H3/t22-,28-;18-,23-;25-;18-,22+/m0001/s1
• InChIKey: SPLBSYDIIIOBRK-UHLFRZJWSA-N
• XLogP: 20.44
• TPSA: 413.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.44
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (CID 160900533) is N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1.CC[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4)nn3cc2C)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(C3CCCC3)cc(N3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CC[C@@H](N)C3)n2n1.

What is the InChIKey of N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The InChIKey is SPLBSYDIIIOBRK-UHLFRZJWSA-N. The full InChI is InChI=1S/C32H35ClN6O2.C28H32ClF3N6O3.C28H35ClN6O4S.C26H33ClN8O3S/c1-3-22-14-16-37(20-22)30-21(2)19-39-29(35-30)18-27(36-39)28-11-7-8-15-38(28)32(41)25-17-24(33)12-13-26(25)34-31(40)23-9-5-4-6-10-23;1-3-18-9-11-36(15-18)25-17(2)14-38-24(34-25)13-22(35-38)23-6-4-5-10-37(23)26(39)20-12-19(29)7-8-21(20)33-27(40)41-16-28(30,31)32;1-40(37,38)32-22-10-9-20(29)16-21(22)28(36)34-11-5-4-8-25(34)24-17-26-30-23(19-6-2-3-7-19)18-27(35(26)31-24)33-12-14-39-15-13-33;1-39(37,38)31-20-7-6-17(27)13-19(20)26(36)34-11-3-2-5-22(34)21-14-24-29-23(32-9-4-10-32)15-25(35(24)30-21)33-12-8-18(28)16-33/h4-6,9-10,12-13,17-19,22,28H,3,7-8,11,14-16,20H2,1-2H3,(H,34,40);7-8,12-14,18,23H,3-6,9-11,15-16H2,1-2H3,(H,33,40);9-10,16-19,25,32H,2-8,11-15H2,1H3;6-7,13-15,18,22,31H,2-5,8-12,16,28H2,1H3/t22-,28-;18-,23-;25-;18-,22+/m0001/s1.

What are the key properties of N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 2324.44 g/mol, XLogP of 20.44, 24 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[7-[(3R)-3-aminopyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5-cyclopentyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;2,2,2-trifluoroethyl N-[4-chloro-2-[(2S)-2-[5-[(3S)-3-ethylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 160900533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).