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

C28H25F3N4O2S — CID 59425375

IUPAC1-cyclobutyl-6-(oxan-4-yloxy)-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(OC3CCOCC3)ccc12
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)25-16-38-27(34-25)33-18-6-4-17(5-7-18)26-23(15-32)22-9-8-21(37-20-10-12-36-13-11-20)14-24(22)35(26)19-2-1-3-19/h4-9,14,16,19-20H,1-3,10-13H2,(H,33,34)
InChIKeyZJRLUDZLKSIFOK-UHFFFAOYSA-N
MW538.60 g/mol
LogP7.68
Rot. Bonds6

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

1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (PubChem CID 59425375) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
PubChem CID59425375
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name1-cyclobutyl-6-(oxan-4-yloxy)-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(OC3CCOCC3)ccc12
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)25-16-38-27(34-25)33-18-6-4-17(5-7-18)26-23(15-32)22-9-8-21(37-20-10-12-36-13-11-20)14-24(22)35(26)19-2-1-3-19/h4-9,14,16,19-20H,1-3,10-13H2,(H,33,34)
InChIKeyZJRLUDZLKSIFOK-UHFFFAOYSA-N
XLogP7.68
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (CID 59425375) is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(oxan-4-yloxy)-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(OC3CCOCC3)ccc12.
What is the InChIKey of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The InChIKey is ZJRLUDZLKSIFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c29-28(30,31)25-16-38-27(34-25)33-18-6-4-17(5-7-18)26-23(15-32)22-9-8-21(37-20-10-12-36-13-11-20)14-24(22)35(26)19-2-1-3-19/h4-9,14,16,19-20H,1-3,10-13H2,(H,33,34).
What are the key properties of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile has a molecular weight of 538.60 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).