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

C27H19F3N6OS — CID 59425293

IUPAC1-cyclobutyl-6-pyrimidin-2-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(Oc3ncccn3)ccc12
InChIInChI=1S/C27H19F3N6OS/c28-27(29,30)23-15-38-26(35-23)34-17-7-5-16(6-8-17)24-21(14-31)20-10-9-19(37-25-32-11-2-12-33-25)13-22(20)36(24)18-3-1-4-18/h2,5-13,15,18H,1,3-4H2,(H,34,35)
InChIKeyQNVXKUNAIMOKHA-UHFFFAOYSA-N
MW532.55 g/mol
LogP7.71
Rot. Bonds6

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

1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (PubChem CID 59425293) has the molecular formula C27H19F3N6OS and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
PubChem CID59425293
Molecular FormulaC27H19F3N6OS
Molecular Weight532.55 g/mol
Exact Mass532.13
IUPAC Name1-cyclobutyl-6-pyrimidin-2-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(Oc3ncccn3)ccc12
InChIInChI=1S/C27H19F3N6OS/c28-27(29,30)23-15-38-26(35-23)34-17-7-5-16(6-8-17)24-21(14-31)20-10-9-19(37-25-32-11-2-12-33-25)13-22(20)36(24)18-3-1-4-18/h2,5-13,15,18H,1,3-4H2,(H,34,35)
InChIKeyQNVXKUNAIMOKHA-UHFFFAOYSA-N
XLogP7.71
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile (CID 59425293) is 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-pyrimidin-2-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(Oc3ncccn3)ccc12.
What is the InChIKey of 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
The InChIKey is QNVXKUNAIMOKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6OS/c28-27(29,30)23-15-38-26(35-23)34-17-7-5-16(6-8-17)24-21(14-31)20-10-9-19(37-25-32-11-2-12-33-25)13-22(20)36(24)18-3-1-4-18/h2,5-13,15,18H,1,3-4H2,(H,34,35).
What are the key properties of 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile has a molecular weight of 532.55 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-pyrimidin-2-yloxy-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).