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

C25H26FN7OS — CID 167302245

IUPAC5-[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
SMILESC[C@]12CCC[C@H](C1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C25H26FN7OS/c1-25-8-2-3-15(10-25)22(26)18(11-25)33(16-5-6-16)20-13-28-23(31-29-20)17-7-4-14(9-19(17)34)24-32-30-21(12-27)35-24/h4,7,9,13,15-16,18,22,34H,2-3,5-6,8,10-11H2,1H3/t15-,18-,22+,25+/m1/s1
InChIKeyHHSSQXCSFLEFMO-IWYGRFOWSA-N
MW491.60 g/mol
LogP4.91
Rot. Bonds5

About 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

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 (PubChem CID 167302245) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167302245
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name5-[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
SMILESC[C@]12CCC[C@H](C1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C25H26FN7OS/c1-25-8-2-3-15(10-25)22(26)18(11-25)33(16-5-6-16)20-13-28-23(31-29-20)17-7-4-14(9-19(17)34)24-32-30-21(12-27)35-24/h4,7,9,13,15-16,18,22,34H,2-3,5-6,8,10-11H2,1H3/t15-,18-,22+,25+/m1/s1
InChIKeyHHSSQXCSFLEFMO-IWYGRFOWSA-N
XLogP4.91
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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,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,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166581075
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 167301800
5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166579999
2-[4-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580848
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580146
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
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-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
CID 167301884
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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC[C@H](C1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is HHSSQXCSFLEFMO-IWYGRFOWSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-25-8-2-3-15(10-25)22(26)18(11-25)33(16-5-6-16)20-13-28-23(31-29-20)17-7-4-14(9-19(17)34)24-32-30-21(12-27)35-24/h4,7,9,13,15-16,18,22,34H,2-3,5-6,8,10-11H2,1H3/t15-,18-,22+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167302245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).