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

C25H29F3N6O — CID 174033306

IUPAC2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC[C@@H]1CCC[C@H](C(F)(F)F)[C@H](N(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C25H29F3N6O/c1-2-15-4-3-5-20(25(26,27)28)21(10-15)34(18-7-8-18)23-14-29-24(33-32-23)19-9-6-16(11-22(19)35)17-12-30-31-13-17/h6,9,11-15,18,20-21,35H,2-5,7-8,10H2,1H3,(H,30,31)/t15-,20+,21-/m1/s1
InChIKeyUVAPQWYGFNBMGJ-GQWLDOHISA-N
MW486.54 g/mol
LogP5.75
Rot. Bonds6

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

2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 174033306) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID174033306
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC[C@@H]1CCC[C@H](C(F)(F)F)[C@H](N(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)C1
InChIInChI=1S/C25H29F3N6O/c1-2-15-4-3-5-20(25(26,27)28)21(10-15)34(18-7-8-18)23-14-29-24(33-32-23)19-9-6-16(11-22(19)35)17-12-30-31-13-17/h6,9,11-15,18,20-21,35H,2-5,7-8,10H2,1H3,(H,30,31)/t15-,20+,21-/m1/s1
InChIKeyUVAPQWYGFNBMGJ-GQWLDOHISA-N
XLogP5.75
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 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) is 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CC[C@@H]1CCC[C@H](C(F)(F)F)[C@H](N(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C2CC2)C1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is UVAPQWYGFNBMGJ-GQWLDOHISA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-2-15-4-3-5-20(25(26,27)28)21(10-15)34(18-7-8-18)23-14-29-24(33-32-23)19-9-6-16(11-22(19)35)17-12-30-31-13-17/h6,9,11-15,18,20-21,35H,2-5,7-8,10H2,1H3,(H,30,31)/t15-,20+,21-/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 486.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 174033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).