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

C24H26FN9O — CID 166580791

IUPAC1-[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
SMILESC[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H26FN9O/c1-23-7-8-24(2,31-23)21(25)18(10-23)34(15-3-4-15)20-12-27-22(30-29-20)17-6-5-16(9-19(17)35)33-13-14(11-26)28-32-33/h5-6,9,12-13,15,18,21,31,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1
InChIKeyBSIGYPGCGAENHL-ABZSKANCSA-N
MW475.53 g/mol
LogP2.68
Rot. Bonds5

About 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

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 (PubChem CID 166580791) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166580791
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name1-[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
SMILESC[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H26FN9O/c1-23-7-8-24(2,31-23)21(25)18(10-23)34(15-3-4-15)20-12-27-22(30-29-20)17-6-5-16(9-19(17)35)33-13-14(11-26)28-32-33/h5-6,9,12-13,15,18,21,31,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1
InChIKeyBSIGYPGCGAENHL-ABZSKANCSA-N
XLogP2.68
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
4-fluoro-1-[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]pyrazole-3-carbonitrile
CID 166580651
1-[4-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,2,4-triazole-3-carbonitrile
CID 167319145
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
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-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707
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-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580922
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580964
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580807
2-[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]-5-[2-fluoro-6-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 166580824
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 166581020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-n4cc(C#N)nn4)cc3O)nn1)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is BSIGYPGCGAENHL-ABZSKANCSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-23-7-8-24(2,31-23)21(25)18(10-23)34(15-3-4-15)20-12-27-22(30-29-20)17-6-5-16(9-19(17)35)33-13-14(11-26)28-32-33/h5-6,9,12-13,15,18,21,31,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).