2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol

C24H25F4N5O2 — CID 174033612

IUPAC2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cncc(OC(F)(F)F)c4)cc3O)nn2)C1
InChIInChI=1S/C24H25F4N5O2/c1-3-14-4-7-19(25)20(8-14)33(2)22-13-30-23(32-31-22)18-6-5-15(10-21(18)34)16-9-17(12-29-11-16)35-24(26,27)28/h5-6,9-14,19-20,34H,3-4,7-8H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyZRXALDMYWHBGRC-VOBQZIQPSA-N
MW491.49 g/mol
LogP5.56
Rot. Bonds6

About 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol

2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol (PubChem CID 174033612) has the molecular formula C24H25F4N5O2 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol
PubChem CID174033612
Molecular FormulaC24H25F4N5O2
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC Name2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cncc(OC(F)(F)F)c4)cc3O)nn2)C1
InChIInChI=1S/C24H25F4N5O2/c1-3-14-4-7-19(25)20(8-14)33(2)22-13-30-23(32-31-22)18-6-5-15(10-21(18)34)16-9-17(12-29-11-16)35-24(26,27)28/h5-6,9-14,19-20,34H,3-4,7-8H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyZRXALDMYWHBGRC-VOBQZIQPSA-N
XLogP5.56
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 174033534
5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033646
5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)-2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 174033651
4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 174033631
2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644
2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174033306
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
2-[6-[methyl-[(1R,2S,3R,5S)-2-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580613
2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
CID 167306394
2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
CID 167305547
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol?
The IUPAC name of 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol (CID 174033612) is 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol?
The canonical SMILES for 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol is CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cncc(OC(F)(F)F)c4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol?
The InChIKey is ZRXALDMYWHBGRC-VOBQZIQPSA-N. The full InChI is InChI=1S/C24H25F4N5O2/c1-3-14-4-7-19(25)20(8-14)33(2)22-13-30-23(32-31-22)18-6-5-15(10-21(18)34)16-9-17(12-29-11-16)35-24(26,27)28/h5-6,9-14,19-20,34H,3-4,7-8H2,1-2H3/t14-,19+,20-/m1/s1.
What are the key properties of 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol?
2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol has a molecular weight of 491.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol is sourced from PubChem (CID 174033612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).