N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C27H33ClFN7O4S — CID 123196398

About N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123196398) has the molecular formula C27H33ClFN7O4S and a molecular weight of 606.12 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123196398
• Molecular Formula: C27H33ClFN7O4S
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC(F)C3)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C27H33ClFN7O4S/c1-41(38,39)32-21-6-5-18(28)14-20(21)27(37)35-8-3-2-4-23(35)22-15-25-30-24(34-9-7-19(29)17-34)16-26(36(25)31-22)33-10-12-40-13-11-33/h5-6,14-16,19,23,32H,2-4,7-13,17H2,1H3
• InChIKey: XCZFYODPNCYATJ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123196398) is N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC(F)C3)cc(N3CCOCC3)n2n1.

What is the InChIKey of N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is XCZFYODPNCYATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O4S/c1-41(38,39)32-21-6-5-18(28)14-20(21)27(37)35-8-3-2-4-23(35)22-15-25-30-24(34-9-7-19(29)17-34)16-26(36(25)31-22)33-10-12-40-13-11-33/h5-6,14-16,19,23,32H,2-4,7-13,17H2,1H3.

What are the key properties of N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 606.12 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-(3-fluoropyrrolidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123196398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).