2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile

C24H25FN6OS — CID 174033294

IUPAC2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
SMILESCC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)C2CC2)[C@@H]1F
InChIInChI=1S/C24H25FN6OS/c1-2-14-4-3-5-19(22(14)25)31(17-7-8-17)21-12-27-23(30-29-21)18-9-6-15(10-20(18)32)24-28-16(11-26)13-33-24/h6,9-10,12-14,17,19,22,32H,2-5,7-8H2,1H3/t14-,19+,22-/m1/s1
InChIKeyKUGWEFBNHWBKMO-YFYZNPQRSA-N
MW464.57 g/mol
LogP5.12
Rot. Bonds6

About 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile

2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile (PubChem CID 174033294) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
PubChem CID174033294
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
SMILESCC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)C2CC2)[C@@H]1F
InChIInChI=1S/C24H25FN6OS/c1-2-14-4-3-5-19(22(14)25)31(17-7-8-17)21-12-27-23(30-29-21)18-9-6-15(10-20(18)32)24-28-16(11-26)13-33-24/h6,9-10,12-14,17,19,22,32H,2-5,7-8H2,1H3/t14-,19+,22-/m1/s1
InChIKeyKUGWEFBNHWBKMO-YFYZNPQRSA-N
XLogP5.12
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile (CID 174033294) is 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile is CC[C@@H]1CCC[C@H](N(c2cnc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)C2CC2)[C@@H]1F.
What is the InChIKey of 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is KUGWEFBNHWBKMO-YFYZNPQRSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-2-14-4-3-5-19(22(14)25)31(17-7-8-17)21-12-27-23(30-29-21)18-9-6-15(10-20(18)32)24-28-16(11-26)13-33-24/h6,9-10,12-14,17,19,22,32H,2-5,7-8H2,1H3/t14-,19+,22-/m1/s1.
What are the key properties of 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile?
2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 174033294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).