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

C25H20F4N4OS — CID 59424929

IUPAC1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OCCF)ccc12
InChIInChI=1S/C25H20F4N4OS/c26-10-11-34-18-8-9-19-20(13-30)23(33(21(19)12-18)17-2-1-3-17)15-4-6-16(7-5-15)31-24-32-22(14-35-24)25(27,28)29/h4-9,12,14,17H,1-3,10-11H2,(H,31,32)
InChIKeyAEQIMPWUCVIHLW-UHFFFAOYSA-N
MW500.52 g/mol
LogP7.47
Rot. Bonds7

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

1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (PubChem CID 59424929) has the molecular formula C25H20F4N4OS and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
PubChem CID59424929
Molecular FormulaC25H20F4N4OS
Molecular Weight500.52 g/mol
Exact Mass500.13
IUPAC Name1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OCCF)ccc12
InChIInChI=1S/C25H20F4N4OS/c26-10-11-34-18-8-9-19-20(13-30)23(33(21(19)12-18)17-2-1-3-17)15-4-6-16(7-5-15)31-24-32-22(14-35-24)25(27,28)29/h4-9,12,14,17H,1-3,10-11H2,(H,31,32)
InChIKeyAEQIMPWUCVIHLW-UHFFFAOYSA-N
XLogP7.47
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (CID 59424929) is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is N#Cc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OCCF)ccc12.
What is the InChIKey of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The InChIKey is AEQIMPWUCVIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4OS/c26-10-11-34-18-8-9-19-20(13-30)23(33(21(19)12-18)17-2-1-3-17)15-4-6-16(7-5-15)31-24-32-22(14-35-24)25(27,28)29/h4-9,12,14,17H,1-3,10-11H2,(H,31,32).
What are the key properties of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59424929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).