1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol

C19H14F6N6O — CID 87224504

IUPAC1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(O)C(F)(F)F)n23)n[nH]1
InChIInChI=1S/C19H14F6N6O/c1-9-8-13(30-29-9)26-17-28-16(18(21,22)10-2-4-11(20)5-3-10)27-14-7-6-12(31(14)17)15(32)19(23,24)25/h2-8,15,32H,1H3,(H2,26,27,28,29,30)
InChIKeySCRYDPINBGJOSS-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.38
Rot. Bonds5

About 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol

1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol (PubChem CID 87224504) has the molecular formula C19H14F6N6O and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol
PubChem CID87224504
Molecular FormulaC19H14F6N6O
Molecular Weight456.35 g/mol
Exact Mass456.11
IUPAC Name1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(O)C(F)(F)F)n23)n[nH]1
InChIInChI=1S/C19H14F6N6O/c1-9-8-13(30-29-9)26-17-28-16(18(21,22)10-2-4-11(20)5-3-10)27-14-7-6-12(31(14)17)15(32)19(23,24)25/h2-8,15,32H,1H3,(H2,26,27,28,29,30)
InChIKeySCRYDPINBGJOSS-UHFFFAOYSA-N
XLogP4.38
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol with MolForge

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Related Compounds

2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
CID 66985008
5-[difluoro-(4-fluorophenyl)methyl]-2-N-methyl-7-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 56941545
5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 56941396
2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 46893127
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44622120
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(trifluoromethyl)quinazolin-2-yl]methanol
CID 46892495
5-methyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 10657722
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 58494360
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494441
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58494467
2-N-(2,4-difluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(trifluoromethyl)quinazoline-2,4-diamine
CID 170946144
2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]ethanol
CID 163254872

Frequently Asked Questions

What is the IUPAC name of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol (CID 87224504) is 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(O)C(F)(F)F)n23)n[nH]1.
What is the InChIKey of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol?
The InChIKey is SCRYDPINBGJOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N6O/c1-9-8-13(30-29-9)26-17-28-16(18(21,22)10-2-4-11(20)5-3-10)27-14-7-6-12(31(14)17)15(32)19(23,24)25/h2-8,15,32H,1H3,(H2,26,27,28,29,30).
What are the key properties of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol?
1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol has a molecular weight of 456.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 87224504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).