N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate

C58H64Cl2N16O8S2 — CID 159238068

About N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate

N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate (PubChem CID 159238068) has the molecular formula C58H64Cl2N16O8S2 and a molecular weight of 1248.29 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate
• PubChem CID: 159238068
• Molecular Formula: C58H64Cl2N16O8S2
• Molecular Weight: 1248.29 g/mol
• Exact Mass: 1246.39
• IUPAC Name: N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(NC(=O)OCc2ccccc2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C(C#N)C1
• InChI: InChI=1S/C33H35ClN8O5S.C25H29ClN8O3S/c1-21-17-42-30(37-31(21)40-18-23(16-35)28(19-40)36-33(44)47-20-22-8-4-3-5-9-22)15-27(38-42)29-10-6-7-13-41(29)32(43)25-14-24(34)11-12-26(25)39-48(2,45)46;1-15-12-34-23(29-24(15)32-13-16(11-27)19(28)14-32)10-21(30-34)22-5-3-4-8-33(22)25(35)18-9-17(26)6-7-20(18)31-38(2,36)37/h3-5,8-9,11-12,14-15,17,23,28-29,39H,6-7,10,13,18-20H2,1-2H3,(H,36,44);6-7,9-10,12,16,19,22,31H,3-5,8,13-14,28H2,1-2H3/t23?,28?,29-;16?,19?,22-/m00/s1
• InChIKey: KTSRDLKEKLKBSX-LHHKLYQMSA-N
• XLogP: 7.40
• TPSA: 311.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.29
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate?

The IUPAC name of N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate (CID 159238068) is N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate.

What is the SMILES notation for N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate?

The canonical SMILES for N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(NC(=O)OCc2ccccc2)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C(C#N)C1.

What is the InChIKey of N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate?

The InChIKey is KTSRDLKEKLKBSX-LHHKLYQMSA-N. The full InChI is InChI=1S/C33H35ClN8O5S.C25H29ClN8O3S/c1-21-17-42-30(37-31(21)40-18-23(16-35)28(19-40)36-33(44)47-20-22-8-4-3-5-9-22)15-27(38-42)29-10-6-7-13-41(29)32(43)25-14-24(34)11-12-26(25)39-48(2,45)46;1-15-12-34-23(29-24(15)32-13-16(11-27)19(28)14-32)10-21(30-34)22-5-3-4-8-33(22)25(35)18-9-17(26)6-7-20(18)31-38(2,36)37/h3-5,8-9,11-12,14-15,17,23,28-29,39H,6-7,10,13,18-20H2,1-2H3,(H,36,44);6-7,9-10,12,16,19,22,31H,3-5,8,13-14,28H2,1-2H3/t23?,28?,29-;16?,19?,22-/m00/s1.

What are the key properties of N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate?

N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate has a molecular weight of 1248.29 g/mol, XLogP of 7.40, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(3-amino-4-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;benzyl N-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 159238068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).