[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate

C31H31ClN8O5S — CID 78137415

About [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate

[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate (PubChem CID 78137415) has the molecular formula C31H31ClN8O5S and a molecular weight of 663.16 g/mol. Its IUPAC name is [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate
• PubChem CID: 78137415
• Molecular Formula: C31H31ClN8O5S
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.18
• IUPAC Name: [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(OC(=O)c2cccnc2)C1
• InChI: InChI=1S/C31H31ClN8O5S/c1-19-16-40-28(35-29(19)38-17-21(14-33)27(18-38)45-31(42)20-6-5-10-34-15-20)13-25(36-40)26-7-3-4-11-39(26)30(41)23-12-22(32)8-9-24(23)37-46(2,43)44/h5-6,8-10,12-13,15-16,21,26-27,37H,3-4,7,11,17-18H2,1-2H3
• InChIKey: CAMOTTQXGFSRRN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 162.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The IUPAC name of [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate (CID 78137415) is [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate.

What is the SMILES notation for [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The canonical SMILES for [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(OC(=O)c2cccnc2)C1.

What is the InChIKey of [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

The InChIKey is CAMOTTQXGFSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O5S/c1-19-16-40-28(35-29(19)38-17-21(14-33)27(18-38)45-31(42)20-6-5-10-34-15-20)13-25(36-40)26-7-3-4-11-39(26)30(41)23-12-22(32)8-9-24(23)37-46(2,43)44/h5-6,8-10,12-13,15-16,21,26-27,37H,3-4,7,11,17-18H2,1-2H3.

What are the key properties of [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate?

[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate has a molecular weight of 663.16 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 78137415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).