3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

C20H21F4N5O — CID 171852789

IUPAC3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc2c(-c3c(O)cc(C(F)(F)F)cc3F)nnc(N[C@@H]3CCCN(C)C3)n2c1
InChIInChI=1S/C20H21F4N5O/c1-11-6-15-18(17-14(21)7-12(8-16(17)30)20(22,23)24)26-27-19(29(15)9-11)25-13-4-3-5-28(2)10-13/h6-9,13,30H,3-5,10H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyYYESJDJXELIAIC-CYBMUJFWSA-N
MW423.41 g/mol
LogP4.07
Rot. Bonds3

About 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852789) has the molecular formula C20H21F4N5O and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852789
Molecular FormulaC20H21F4N5O
Molecular Weight423.41 g/mol
Exact Mass423.17
IUPAC Name3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc2c(-c3c(O)cc(C(F)(F)F)cc3F)nnc(N[C@@H]3CCCN(C)C3)n2c1
InChIInChI=1S/C20H21F4N5O/c1-11-6-15-18(17-14(21)7-12(8-16(17)30)20(22,23)24)26-27-19(29(15)9-11)25-13-4-3-5-28(2)10-13/h6-9,13,30H,3-5,10H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyYYESJDJXELIAIC-CYBMUJFWSA-N
XLogP4.07
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 166460054
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137603
1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 176769761
5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid
CID 175599324
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599350
5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
CID 175599335
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 170139555
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
3-fluoro-5-methyl-2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 175599286

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852789) is 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is Cc1cc2c(-c3c(O)cc(C(F)(F)F)cc3F)nnc(N[C@@H]3CCCN(C)C3)n2c1.
What is the InChIKey of 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is YYESJDJXELIAIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F4N5O/c1-11-6-15-18(17-14(21)7-12(8-16(17)30)20(22,23)24)26-27-19(29(15)9-11)25-13-4-3-5-28(2)10-13/h6-9,13,30H,3-5,10H2,1-2H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 423.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).