N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate

C127H157Cl4N36O18PS4 — CID 161027780

About N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate

N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate (PubChem CID 161027780) has the molecular formula C127H157Cl4N36O18PS4 and a molecular weight of 2776.94 g/mol. Its IUPAC name is N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate
• PubChem CID: 161027780
• Molecular Formula: C127H157Cl4N36O18PS4
• Molecular Weight: 2776.94 g/mol
• Exact Mass: 2772.99
• IUPAC Name: N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate
• SMILES: C.C1CCOC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@@H](N)[C@H](O)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@@H](O)[C@H](N=[N+]=[N-])C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@H](N)[C@@H](O)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@H](N=[N+]=[N-])[C@@H](O)C3)n2n1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C26H31ClN10O4S.2C26H33ClN8O4S.C18H15P.C4H8O.CH4.H2O/c2*1-42(40,41)32-18-7-6-16(27)11-17(18)26(39)36-10-3-2-5-21(36)19-12-24-29-23(34-8-4-9-34)13-25(37(24)31-19)35-14-20(30-33-28)22(38)15-35;2*1-40(38,39)31-19-7-6-16(27)11-17(19)26(37)34-10-3-2-5-21(34)20-12-24-29-23(32-8-4-9-32)13-25(35(24)30-20)33-14-18(28)22(36)15-33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*6-7,11-13,20-22,32,38H,2-5,8-10,14-15H2,1H3;2*6-7,11-13,18,21-22,31,36H,2-5,8-10,14-15,28H2,1H3;1-15H;1-4H2;1H4;1H2/t20-,21+,22-;20-,21-,22-;18-,21+,22-;18-,21-,22-;;;;/m1010..../s1
• InChIKey: UYVQKLIQZKVKAZ-ZCTFHWARSA-N
• XLogP: 14.12
• TPSA: 683.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.94
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate?

The IUPAC name of N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate (CID 161027780) is N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate.

What is the SMILES notation for N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate?

The canonical SMILES for N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate is C.C1CCOC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@@H](N)[C@H](O)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@@H](O)[C@H](N=[N+]=[N-])C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@H](N)[C@@H](O)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3C[C@H](N=[N+]=[N-])[C@@H](O)C3)n2n1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate?

The InChIKey is UYVQKLIQZKVKAZ-ZCTFHWARSA-N. The full InChI is InChI=1S/2C26H31ClN10O4S.2C26H33ClN8O4S.C18H15P.C4H8O.CH4.H2O/c2*1-42(40,41)32-18-7-6-16(27)11-17(18)26(39)36-10-3-2-5-21(36)19-12-24-29-23(34-8-4-9-34)13-25(37(24)31-19)35-14-20(30-33-28)22(38)15-35;2*1-40(38,39)31-19-7-6-16(27)11-17(19)26(37)34-10-3-2-5-21(34)20-12-24-29-23(32-8-4-9-32)13-25(35(24)30-20)33-14-18(28)22(36)15-33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*6-7,11-13,20-22,32,38H,2-5,8-10,14-15H2,1H3;2*6-7,11-13,18,21-22,31,36H,2-5,8-10,14-15,28H2,1H3;1-15H;1-4H2;1H4;1H2/t20-,21+,22-;20-,21-,22-;18-,21+,22-;18-,21-,22-;;;;/m1010..../s1.

What are the key properties of N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate?

N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate has a molecular weight of 2776.94 g/mol, XLogP of 14.12, 29 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[7-[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[7-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;methane;oxolane;triphenylphosphane;hydrate is sourced from PubChem (CID 161027780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).