N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C28H34ClF2N7O3S — CID 58029584

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58029584) has the molecular formula C28H34ClF2N7O3S and a molecular weight of 622.14 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 58029584
• Molecular Formula: C28H34ClF2N7O3S
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.21
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCC(C(F)F)C3)n2n1
• InChI: InChI=1S/C28H34ClF2N7O3S/c1-42(40,41)34-21-9-8-19(29)14-20(21)28(39)37-13-3-2-7-23(37)22-15-25-32-24(35-11-5-12-35)16-26(38(25)33-22)36-10-4-6-18(17-36)27(30)31/h8-9,14-16,18,23,27,34H,2-7,10-13,17H2,1H3/t18?,23-/m0/s1
• InChIKey: GEIYDDOSKKIVEF-IMMUGOHXSA-N
• XLogP: 4.81
• TPSA: 103.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58029584) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCC(C(F)F)C3)n2n1.

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

The InChIKey is GEIYDDOSKKIVEF-IMMUGOHXSA-N. The full InChI is InChI=1S/C28H34ClF2N7O3S/c1-42(40,41)34-21-9-8-19(29)14-20(21)28(39)37-13-3-2-7-23(37)22-15-25-32-24(35-11-5-12-35)16-26(38(25)33-22)36-10-4-6-18(17-36)27(30)31/h8-9,14-16,18,23,27,34H,2-7,10-13,17H2,1H3/t18?,23-/m0/s1.

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

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 622.14 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).