N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide

C28H29F5N4O4S — CID 175606425

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide (PubChem CID 175606425) has the molecular formula C28H29F5N4O4S and a molecular weight of 612.62 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide
• PubChem CID: 175606425
• Molecular Formula: C28H29F5N4O4S
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.18
• IUPAC Name: N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cc3cc(Cn4nc(C)cc4C(F)C(F)F)n(CCF)c3cc2F)cc1
• InChI: InChI=1S/C28H29F5N4O4S/c1-3-42(40,41)20-6-4-17(5-7-20)23(15-38)34-28(39)21-12-18-11-19(36(9-8-29)24(18)13-22(21)30)14-37-25(10-16(2)35-37)26(31)27(32)33/h4-7,10-13,23,26-27,38H,3,8-9,14-15H2,1-2H3,(H,34,39)
• InChIKey: VIAKTHAZEKRXQB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide?

The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide (CID 175606425) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide.

What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide?

The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cc3cc(Cn4nc(C)cc4C(F)C(F)F)n(CCF)c3cc2F)cc1.

What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide?

The InChIKey is VIAKTHAZEKRXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N4O4S/c1-3-42(40,41)20-6-4-17(5-7-20)23(15-38)34-28(39)21-12-18-11-19(36(9-8-29)24(18)13-22(21)30)14-37-25(10-16(2)35-37)26(31)27(32)33/h4-7,10-13,23,26-27,38H,3,8-9,14-15H2,1-2H3,(H,34,39).

What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide?

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide has a molecular weight of 612.62 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide is sourced from PubChem (CID 175606425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).