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

C25H31ClN6O4S — CID 131996366

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

N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 131996366) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 131996366
• Molecular Formula: C25H31ClN6O4S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CO[C@@H]1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
• InChI: InChI=1S/C25H31ClN6O4S/c1-16-14-32-23(27-24(16)30-11-9-18(15-30)36-2)13-21(28-32)22-6-4-5-10-31(22)25(33)19-12-17(26)7-8-20(19)29-37(3,34)35/h7-8,12-14,18,22,29H,4-6,9-11,15H2,1-3H3/t18-,22?/m1/s1
• InChIKey: FNMIDGZTTFXBAH-ZZWBGTBQSA-N
• XLogP: 3.66
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 131996366) is N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-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-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CO[C@@H]1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1.

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

The InChIKey is FNMIDGZTTFXBAH-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-16-14-32-23(27-24(16)30-11-9-18(15-30)36-2)13-21(28-32)22-6-4-5-10-31(22)25(33)19-12-17(26)7-8-20(19)29-37(3,34)35/h7-8,12-14,18,22,29H,4-6,9-11,15H2,1-3H3/t18-,22?/m1/s1.

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

N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 547.08 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 131996366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).