2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C18H16FN7 — CID 88880749

IUPAC2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC/N=C(\c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C18H16FN7/c1-11-10-15(24-23-11)21-17-14-4-3-9-26(14)25-18(22-17)16(20-2)12-5-7-13(19)8-6-12/h3-10H,1-2H3,(H2,21,22,23,24,25)/b20-16+
InChIKeySIHNVCIHDWIHSR-CAPFRKAQSA-N
MW349.37 g/mol
LogP3.11
Rot. Bonds4

About 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 88880749) has the molecular formula C18H16FN7 and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID88880749
Molecular FormulaC18H16FN7
Molecular Weight349.37 g/mol
Exact Mass349.15
IUPAC Name2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC/N=C(\c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C18H16FN7/c1-11-10-15(24-23-11)21-17-14-4-3-9-26(14)25-18(22-17)16(20-2)12-5-7-13(19)8-6-12/h3-10H,1-2H3,(H2,21,22,23,24,25)/b20-16+
InChIKeySIHNVCIHDWIHSR-CAPFRKAQSA-N
XLogP3.11
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanol
CID 58494447
3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile
CID 44621715
2-[dimethylamino-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494368
2-[(4-fluorophenyl)-(methoxyamino)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45107763
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 91431192
2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]ethanol
CID 45107852
(4-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methanol
CID 58494344
(4-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532719
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone
CID 66985005
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 58532752
2-(2,6-difluoro-4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 70902246
2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45101416

Frequently Asked Questions

What is the IUPAC name of 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 88880749) is 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is C/N=C(\c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1.
What is the InChIKey of 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SIHNVCIHDWIHSR-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H16FN7/c1-11-10-15(24-23-11)21-17-14-4-3-9-26(14)25-18(22-17)16(20-2)12-5-7-13(19)8-6-12/h3-10H,1-2H3,(H2,21,22,23,24,25)/b20-16+.
What are the key properties of 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 349.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 88880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).