N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide

C30H31F3N6O4S — CID 89227415

About N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide

N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide (PubChem CID 89227415) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide
• PubChem CID: 89227415
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide
• SMILES: C=C(c1cccc(NS(C)(=O)=O)c1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)c(C)c(-c4ccc(OC)cc4)nc23)[C@H](C)C1
• InChI: InChI=1S/C30H31F3N6O4S/c1-18-17-37(20(3)22-7-6-8-23(15-22)36-44(5,41)42)13-14-38(18)29(40)25-16-34-39-27(30(31,32)33)19(2)26(35-28(25)39)21-9-11-24(43-4)12-10-21/h6-12,15-16,18,36H,3,13-14,17H2,1-2,4-5H3/t18-/m1/s1
• InChIKey: ACHWJKDVKRHREV-GOSISDBHSA-N
• XLogP: 4.92
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide (CID 89227415) is N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide is C=C(c1cccc(NS(C)(=O)=O)c1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)c(C)c(-c4ccc(OC)cc4)nc23)[C@H](C)C1.

What is the InChIKey of N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide?

The InChIKey is ACHWJKDVKRHREV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-18-17-37(20(3)22-7-6-8-23(15-22)36-44(5,41)42)13-14-38(18)29(40)25-16-34-39-27(30(31,32)33)19(2)26(35-28(25)39)21-9-11-24(43-4)12-10-21/h6-12,15-16,18,36H,3,13-14,17H2,1-2,4-5H3/t18-/m1/s1.

What are the key properties of N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide?

N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 628.68 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 89227415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).