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

C20H16F3N7O — CID 66985111

IUPACN-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C20H16F3N7O/c1-3-17(31)25-15-8-9-16-26-18(20(22,23)12-4-6-13(21)7-5-12)27-19(30(15)16)24-14-10-11(2)28-29-14/h3-10H,1H2,2H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyAATDZIYZSBXHNF-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.91
Rot. Bonds6

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

N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide (PubChem CID 66985111) has the molecular formula C20H16F3N7O and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide
PubChem CID66985111
Molecular FormulaC20H16F3N7O
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC NameN-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C20H16F3N7O/c1-3-17(31)25-15-8-9-16-26-18(20(22,23)12-4-6-13(21)7-5-12)27-19(30(15)16)24-14-10-11(2)28-29-14/h3-10H,1H2,2H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyAATDZIYZSBXHNF-UHFFFAOYSA-N
XLogP3.91
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-{6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}cyclopropanecarboxamide
CID 6539565
N-(tert-butyl)-5-phenyl-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207992
N-[3-(4-fluoro-3-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-3,3-dimethylbutanamide
CID 68752933
(E)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 5959233
(E)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 5975689
N-(2,4-Difluorophenyl)-3-{5,7-dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 16008347
N-[6-(4-phenylphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 44586802
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(trifluoromethyl)phenyl)pyrimidin-4-yl)acetamide
CID 44589833
N-(6-(3,5-difluorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)acetamide
CID 44589887
2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-6H-pyrimido[1,2-b]indazol-4-one
CID 132538329
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
CID 155519760
2-cyclopentyl-N-[3-(4-fluoro-3-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 155528145

Frequently Asked Questions

What is the IUPAC name of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide?
The IUPAC name of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide (CID 66985111) is N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide?
The canonical SMILES for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12.
What is the InChIKey of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide?
The InChIKey is AATDZIYZSBXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O/c1-3-17(31)25-15-8-9-16-26-18(20(22,23)12-4-6-13(21)7-5-12)27-19(30(15)16)24-14-10-11(2)28-29-14/h3-10H,1H2,2H3,(H,25,31)(H2,24,26,27,28,29).
What are the key properties of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide?
N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide has a molecular weight of 427.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]prop-2-enamide is sourced from PubChem (CID 66985111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).