N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C25H28ClN7O3S — CID 130205183

About N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 130205183) has the molecular formula C25H28ClN7O3S and a molecular weight of 542.07 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 130205183
• Molecular Formula: C25H28ClN7O3S
• Molecular Weight: 542.07 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(C#N)C1
• InChI: InChI=1S/C25H28ClN7O3S/c1-16-14-33-23(28-24(16)31-10-8-17(13-27)15-31)12-21(29-33)22-5-3-4-9-32(22)25(34)19-11-18(26)6-7-20(19)30-37(2,35)36/h6-7,11-12,14,17,22,30H,3-5,8-10,15H2,1-2H3/t17?,22-/m0/s1
• InChIKey: FHPWCQUOKSJMMO-UGNFMNBCSA-N
• XLogP: 3.78
• TPSA: 123.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.07
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 130205183) is N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(C#N)C1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is FHPWCQUOKSJMMO-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H28ClN7O3S/c1-16-14-33-23(28-24(16)31-10-8-17(13-27)15-31)12-21(29-33)22-5-3-4-9-32(22)25(34)19-11-18(26)6-7-20(19)30-37(2,35)36/h6-7,11-12,14,17,22,30H,3-5,8-10,15H2,1-2H3/t17?,22-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 542.07 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 130205183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).