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

C33H29FN4O2S — CID 59425794

IUPAC1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C33H29FN4O2S/c34-23-8-4-21(5-9-23)30-20-41-33(37-30)36-24-10-6-22(7-11-24)32-29(19-35)28-13-12-27(40-26-14-16-39-17-15-26)18-31(28)38(32)25-2-1-3-25/h4-13,18,20,25-26H,1-3,14-17H2,(H,36,37)
InChIKeyOEGUIXSRBRZUST-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.47
Rot. Bonds7

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

1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (PubChem CID 59425794) has the molecular formula C33H29FN4O2S and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
PubChem CID59425794
Molecular FormulaC33H29FN4O2S
Molecular Weight564.69 g/mol
Exact Mass564.20
IUPAC Name1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C33H29FN4O2S/c34-23-8-4-21(5-9-23)30-20-41-33(37-30)36-24-10-6-22(7-11-24)32-29(19-35)28-13-12-27(40-26-14-16-39-17-15-26)18-31(28)38(32)25-2-1-3-25/h4-13,18,20,25-26H,1-3,14-17H2,(H,36,37)
InChIKeyOEGUIXSRBRZUST-UHFFFAOYSA-N
XLogP8.47
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (CID 59425794) is 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is N#Cc1c(-c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The InChIKey is OEGUIXSRBRZUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O2S/c34-23-8-4-21(5-9-23)30-20-41-33(37-30)36-24-10-6-22(7-11-24)32-29(19-35)28-13-12-27(40-26-14-16-39-17-15-26)18-31(28)38(32)25-2-1-3-25/h4-13,18,20,25-26H,1-3,14-17H2,(H,36,37).
What are the key properties of 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile has a molecular weight of 564.69 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is sourced from PubChem (CID 59425794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).