N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C27H34ClFN8O3S — CID 77306573

About N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 77306573) has the molecular formula C27H34ClFN8O3S and a molecular weight of 605.14 g/mol. Its IUPAC name is N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 77306573
• Molecular Formula: C27H34ClFN8O3S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCNC(CF)C3)n2n1
• InChI: InChI=1S/C27H34ClFN8O3S/c1-41(39,40)33-21-7-6-18(28)13-20(21)27(38)36-11-3-2-5-23(36)22-14-25-31-24(34-9-4-10-34)15-26(37(25)32-22)35-12-8-30-19(16-29)17-35/h6-7,13-15,19,23,30,33H,2-5,8-12,16-17H2,1H3
• InChIKey: DZSQWFNIRDOMMV-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 77306573) is N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCNC(CF)C3)n2n1.

What is the InChIKey of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The InChIKey is DZSQWFNIRDOMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O3S/c1-41(39,40)33-21-7-6-18(28)13-20(21)27(38)36-11-3-2-5-23(36)22-14-25-31-24(34-9-4-10-34)15-26(37(25)32-22)35-12-8-30-19(16-29)17-35/h6-7,13-15,19,23,30,33H,2-5,8-12,16-17H2,1H3.

What are the key properties of N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 605.14 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(azetidin-1-yl)-7-[3-(fluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 77306573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).