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

C25H26FN7OS — CID 167318987

IUPAC4-[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
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](N(c1ncc(-c3ccc(-c4csc(C#N)n4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C25H26FN7OS/c1-24-7-8-25(2,32-24)22(26)19(10-24)33(15-4-5-15)23-28-12-17(30-31-23)16-6-3-14(9-20(16)34)18-13-35-21(11-27)29-18/h3,6,9,12-13,15,19,22,32,34H,4-5,7-8,10H2,1-2H3/t19-,22-,24-,25+/m0/s1
InChIKeyVSBUNQWNYKGMCP-JFTIDPPCSA-N
MW491.60 g/mol
LogP4.22
Rot. Bonds5

About 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

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 (PubChem CID 167318987) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167318987
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name4-[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
SMILESC[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](N(c1ncc(-c3ccc(-c4csc(C#N)n4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C25H26FN7OS/c1-24-7-8-25(2,32-24)22(26)19(10-24)33(15-4-5-15)23-28-12-17(30-31-23)16-6-3-14(9-20(16)34)18-13-35-21(11-27)29-18/h3,6,9,12-13,15,19,22,32,34H,4-5,7-8,10H2,1-2H3/t19-,22-,24-,25+/m0/s1
InChIKeyVSBUNQWNYKGMCP-JFTIDPPCSA-N
XLogP4.22
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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-[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-[[(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
2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166580383
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-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319094
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CC[C@@](C)(N1)[C@@H](F)[C@@H](N(c1ncc(-c3ccc(-c4csc(C#N)n4)cc3O)nn1)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is VSBUNQWNYKGMCP-JFTIDPPCSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-24-7-8-25(2,32-24)22(26)19(10-24)33(15-4-5-15)23-28-12-17(30-31-23)16-6-3-14(9-20(16)34)18-13-35-21(11-27)29-18/h3,6,9,12-13,15,19,22,32,34H,4-5,7-8,10H2,1-2H3/t19-,22-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167318987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).