2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C23H27FN6O — CID 174035829

IUPAC2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC[C@@H]1C[C@@H](N(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)CC[C@H]1F
InChIInChI=1S/C23H27FN6O/c1-2-14-9-18(6-8-20(14)24)30(17-4-5-17)23-25-13-21(28-29-23)19-7-3-15(10-22(19)31)16-11-26-27-12-16/h3,7,10-14,17-18,20,31H,2,4-6,8-9H2,1H3,(H,26,27)/t14-,18+,20-/m1/s1
InChIKeyDNAMHAXZRUOKLD-HEFCMCLBSA-N
MW422.51 g/mol
LogP4.52
Rot. Bonds6

About 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 174035829) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID174035829
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC[C@@H]1C[C@@H](N(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)CC[C@H]1F
InChIInChI=1S/C23H27FN6O/c1-2-14-9-18(6-8-20(14)24)30(17-4-5-17)23-25-13-21(28-29-23)19-7-3-15(10-22(19)31)16-11-26-27-12-16/h3,7,10-14,17-18,20,31H,2,4-6,8-9H2,1H3,(H,26,27)/t14-,18+,20-/m1/s1
InChIKeyDNAMHAXZRUOKLD-HEFCMCLBSA-N
XLogP4.52
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326
2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174035856
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021470
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-[3-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167318998
2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166581106
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 172818539
2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536467
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
CID 167319122

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 174035829) is 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC[C@@H]1C[C@@H](N(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)CC[C@H]1F.
What is the InChIKey of 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is DNAMHAXZRUOKLD-HEFCMCLBSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-2-14-9-18(6-8-20(14)24)30(17-4-5-17)23-25-13-21(28-29-23)19-7-3-15(10-22(19)31)16-11-26-27-12-16/h3,7,10-14,17-18,20,31H,2,4-6,8-9H2,1H3,(H,26,27)/t14-,18+,20-/m1/s1.
What are the key properties of 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 422.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 174035829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).