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

C33H35ClN8O5S — CID 76668292

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

benzyl N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate (PubChem CID 76668292) has the molecular formula C33H35ClN8O5S and a molecular weight of 691.21 g/mol. Its IUPAC name is benzyl N-[1-[2-[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: benzyl N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate
• PubChem CID: 76668292
• Molecular Formula: C33H35ClN8O5S
• Molecular Weight: 691.21 g/mol
• Exact Mass: 690.21
• IUPAC Name: benzyl N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(NC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C33H35ClN8O5S/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/h3-5,8-9,11-12,14-15,17,23,28-29,39H,6-7,10,13,18-20H2,1-2H3,(H,36,44)
• InChIKey: NRESRZNTQCITKQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 162.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.21
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[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 benzyl N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate (CID 76668292) is benzyl N-[1-[2-[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 benzyl N-[1-[2-[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 benzyl N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl]carbamate is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C(NC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl N-[1-[2-[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 NRESRZNTQCITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O5S/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/h3-5,8-9,11-12,14-15,17,23,28-29,39H,6-7,10,13,18-20H2,1-2H3,(H,36,44).

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

benzyl N-[1-[2-[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 691.21 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[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 76668292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).