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

C20H21F4N5O — CID 175599286

IUPAC3-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
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C(F)C(F)F)C3)n3cccc23)c(F)c1
InChIInChI=1S/C20H21F4N5O/c1-11-8-13(21)16(15(30)9-11)17-14-5-3-7-29(14)20(27-26-17)25-12-4-2-6-28(10-12)19(24)18(22)23/h3,5,7-9,12,18-19,30H,2,4,6,10H2,1H3,(H,25,27)/t12-,19?/m1/s1
InChIKeyBRIMUNSSSLKDAH-ISGGMURCSA-N
MW423.41 g/mol
LogP3.99
Rot. Bonds5

About 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

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 (PubChem CID 175599286) has the molecular formula C20H21F4N5O and a molecular weight of 423.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID175599286
Molecular FormulaC20H21F4N5O
Molecular Weight423.41 g/mol
Exact Mass423.17
IUPAC Name3-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
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C(F)C(F)F)C3)n3cccc23)c(F)c1
InChIInChI=1S/C20H21F4N5O/c1-11-8-13(21)16(15(30)9-11)17-14-5-3-7-29(14)20(27-26-17)25-12-4-2-6-28(10-12)19(24)18(22)23/h3,5,7-9,12,18-19,30H,2,4,6,10H2,1H3,(H,25,27)/t12-,19?/m1/s1
InChIKeyBRIMUNSSSLKDAH-ISGGMURCSA-N
XLogP3.99
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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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
2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599259
2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol
CID 171852431
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
1-[2-(difluoromethoxy)-6-fluoro-4-methylphenyl]-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852294
3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
CID 171852223
(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol
CID 171852091
2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485
1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852103
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
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
CID 171852169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C(F)C(F)F)C3)n3cccc23)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BRIMUNSSSLKDAH-ISGGMURCSA-N. The full InChI is InChI=1S/C20H21F4N5O/c1-11-8-13(21)16(15(30)9-11)17-14-5-3-7-29(14)20(27-26-17)25-12-4-2-6-28(10-12)19(24)18(22)23/h3,5,7-9,12,18-19,30H,2,4,6,10H2,1H3,(H,25,27)/t12-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175599286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).