4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile

C25H27F3N6OS — CID 123489091

IUPAC4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile
SMILESN#Cc1cc(NCCNC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C25H27F3N6OS/c26-25(27,28)16-1-2-21-20(9-16)22(10-17(11-29)33-21)32-8-7-31-18-13-34(14-18)19-3-5-24(35,6-4-19)23-12-30-15-36-23/h1-2,9-10,12,15,18-19,31,35H,3-8,13-14H2,(H,32,33)
InChIKeyIXRHYAIKHRZZEV-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.10
Rot. Bonds7

About 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile

4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile (PubChem CID 123489091) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile
PubChem CID123489091
Molecular FormulaC25H27F3N6OS
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Name4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile
SMILESN#Cc1cc(NCCNC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C25H27F3N6OS/c26-25(27,28)16-1-2-21-20(9-16)22(10-17(11-29)33-21)32-8-7-31-18-13-34(14-18)19-3-5-24(35,6-4-19)23-12-30-15-36-23/h1-2,9-10,12,15,18-19,31,35H,3-8,13-14H2,(H,32,33)
InChIKeyIXRHYAIKHRZZEV-UHFFFAOYSA-N
XLogP4.10
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile?
The IUPAC name of 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile (CID 123489091) is 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile.
What is the SMILES notation for 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile?
The canonical SMILES for 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile is N#Cc1cc(NCCNC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile?
The InChIKey is IXRHYAIKHRZZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c26-25(27,28)16-1-2-21-20(9-16)22(10-17(11-29)33-21)32-8-7-31-18-13-34(14-18)19-3-5-24(35,6-4-19)23-12-30-15-36-23/h1-2,9-10,12,15,18-19,31,35H,3-8,13-14H2,(H,32,33).
What are the key properties of 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile?
4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile has a molecular weight of 516.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]ethylamino]-6-(trifluoromethyl)quinoline-2-carbonitrile is sourced from PubChem (CID 123489091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).