2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

C24H25FN6OS — CID 174033287

IUPAC2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C24H25FN6OS/c1-2-14-3-8-19(25)20(9-14)31(16-5-6-16)22-13-27-23(30-29-22)18-7-4-15(10-21(18)32)24-28-12-17(11-26)33-24/h4,7,10,12-14,16,19-20,32H,2-3,5-6,8-9H2,1H3/t14-,19+,20-/m1/s1
InChIKeyRNIMITMVGSIFNC-VOBQZIQPSA-N
MW464.57 g/mol
LogP5.12
Rot. Bonds6

About 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (PubChem CID 174033287) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
PubChem CID174033287
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C24H25FN6OS/c1-2-14-3-8-19(25)20(9-14)31(16-5-6-16)22-13-27-23(30-29-22)18-7-4-15(10-21(18)32)24-28-12-17(11-26)33-24/h4,7,10,12-14,16,19-20,32H,2-3,5-6,8-9H2,1H3/t14-,19+,20-/m1/s1
InChIKeyRNIMITMVGSIFNC-VOBQZIQPSA-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-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (CID 174033287) is 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is CC[C@@H]1CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C2CC2)C1.
What is the InChIKey of 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is RNIMITMVGSIFNC-VOBQZIQPSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-2-14-3-8-19(25)20(9-14)31(16-5-6-16)22-13-27-23(30-29-22)18-7-4-15(10-21(18)32)24-28-12-17(11-26)33-24/h4,7,10,12-14,16,19-20,32H,2-3,5-6,8-9H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of 2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-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-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 174033287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).