1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile

C25H29FN8O — CID 167301986

IUPAC1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
SMILESCCC[C@]1(C)CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C25H29FN8O/c1-3-9-25(2)10-8-20(26)21(12-25)34(17-4-5-17)23-14-28-24(31-30-23)19-7-6-18(11-22(19)35)33-15-16(13-27)29-32-33/h6-7,11,14-15,17,20-21,35H,3-5,8-10,12H2,1-2H3/t20-,21+,25+/m0/s1
InChIKeyKKYUFDKKNPVPMS-BPYKYCOYSA-N
MW476.56 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile

1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile (PubChem CID 167301986) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
PubChem CID167301986
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
SMILESCCC[C@]1(C)CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C25H29FN8O/c1-3-9-25(2)10-8-20(26)21(12-25)34(17-4-5-17)23-14-28-24(31-30-23)19-7-6-18(11-22(19)35)33-15-16(13-27)29-32-33/h6-7,11,14-15,17,20-21,35H,3-5,8-10,12H2,1-2H3/t20-,21+,25+/m0/s1
InChIKeyKKYUFDKKNPVPMS-BPYKYCOYSA-N
XLogP4.36
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile with MolForge

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Related Compounds

1-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
CID 166580791
1-[4-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
CID 167306185
2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
CID 167301998
2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 167305438
1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile
CID 167306104
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
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
2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
CID 167305508
5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 174033271
5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580754
5-[4-[6-[cyclopropyl-[(1S,3R,4S,5R)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 167302245
2-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166581074

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile (CID 167301986) is 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile is CCC[C@]1(C)CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn2)C2CC2)C1.
What is the InChIKey of 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile?
The InChIKey is KKYUFDKKNPVPMS-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-3-9-25(2)10-8-20(26)21(12-25)34(17-4-5-17)23-14-28-24(31-30-23)19-7-6-18(11-22(19)35)33-15-16(13-27)29-32-33/h6-7,11,14-15,17,20-21,35H,3-5,8-10,12H2,1-2H3/t20-,21+,25+/m0/s1.
What are the key properties of 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile?
1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile has a molecular weight of 476.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile is sourced from PubChem (CID 167301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).