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

C24H26FN9O — CID 167319145

IUPAC1-[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
SMILESC[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-n4cnc(C#N)n4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H26FN9O/c1-23-7-8-24(2,32-23)21(25)18(10-23)34(14-3-4-14)22-27-12-17(29-30-22)16-6-5-15(9-19(16)35)33-13-28-20(11-26)31-33/h5-6,9,12-14,18,21,32,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1
InChIKeyHDUAYVWQSSLYDD-ABZSKANCSA-N
MW475.53 g/mol
LogP2.68
Rot. Bonds5

About 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

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 (PubChem CID 167319145) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167319145
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name1-[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
SMILESC[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-n4cnc(C#N)n4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H26FN9O/c1-23-7-8-24(2,32-23)21(25)18(10-23)34(14-3-4-14)22-27-12-17(29-30-22)16-6-5-15(9-19(16)35)33-13-28-20(11-26)31-33/h5-6,9,12-14,18,21,32,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1
InChIKeyHDUAYVWQSSLYDD-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-[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 with MolForge

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Related Compounds

4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167318987
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
CID 167319274
4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319044
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
2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167319040
2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol
CID 167319299
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167319313
2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 167319207
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-n4cnc(C#N)n4)cc3O)nn1)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is HDUAYVWQSSLYDD-ABZSKANCSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-23-7-8-24(2,32-23)21(25)18(10-23)34(14-3-4-14)22-27-12-17(29-30-22)16-6-5-15(9-19(16)35)33-13-28-20(11-26)31-33/h5-6,9,12-14,18,21,32,35H,3-4,7-8,10H2,1-2H3/t18-,21-,23-,24+/m1/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 167319145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).