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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Related Compounds

CID 59424929
CID 59424929
CID 59425070
CID 59425070
CID 59425225
CID 59425225
CID 59425293
CID 59425293
CID 59425560
CID 59425560
CID 59425657
CID 59425657
CID 59425794
CID 59425794
CID 59425804
CID 59425804
CID 59425903
CID 59425903
CID 59425995
CID 59425995
CID 59426121
CID 59426121
CID 59426143
CID 59426143

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).