1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile

C27H23F5N4OS — CID 59425903

About 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (PubChem CID 59425903) has the molecular formula C27H23F5N4OS and a molecular weight of 546.57 g/mol. Its IUPAC name is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
• PubChem CID: 59425903
• Molecular Formula: C27H23F5N4OS
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
• SMILES: N#Cc1c(-c2ccc(N(CCF)c3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OCCF)ccc12
• InChI: InChI=1S/C27H23F5N4OS/c28-10-12-35(26-34-24(16-38-26)27(30,31)32)18-6-4-17(5-7-18)25-22(15-33)21-9-8-20(37-13-11-29)14-23(21)36(25)19-2-1-3-19/h4-9,14,16,19H,1-3,10-13H2
• InChIKey: WPLURFNAOUAXFU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 54.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?

The IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (CID 59425903) is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.

What is the SMILES notation for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?

The canonical SMILES for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is N#Cc1c(-c2ccc(N(CCF)c3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OCCF)ccc12.

What is the InChIKey of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?

The InChIKey is WPLURFNAOUAXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4OS/c28-10-12-35(26-34-24(16-38-26)27(30,31)32)18-6-4-17(5-7-18)25-22(15-33)21-9-8-20(37-13-11-29)14-23(21)36(25)19-2-1-3-19/h4-9,14,16,19H,1-3,10-13H2.

What are the key properties of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?

1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile has a molecular weight of 546.57 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[2-fluoroethyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).