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

C27H32ClF3N8O3S — CID 58030151

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)(F)F)C3)n2n1
InChIInChI=1S/C27H32ClF3N8O3S/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3/t21-,22?/m0/s1
InChIKeyJMOFZLPXBUTXDD-HMTLIYDFSA-N
MW641.12 g/mol
LogP3.67
Rot. Bonds6

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

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58030151) has the molecular formula C27H32ClF3N8O3S and a molecular weight of 641.12 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID58030151
Molecular FormulaC27H32ClF3N8O3S
Molecular Weight641.12 g/mol
Exact Mass640.20
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)(F)F)C3)n2n1
InChIInChI=1S/C27H32ClF3N8O3S/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3/t21-,22?/m0/s1
InChIKeyJMOFZLPXBUTXDD-HMTLIYDFSA-N
XLogP3.67
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.12
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58030151) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-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(N3CCNC(C(F)(F)F)C3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is JMOFZLPXBUTXDD-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H32ClF3N8O3S/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3/t21-,22?/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 641.12 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58030151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).