1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H18F4N6O — CID 23646200

IUPAC1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1
InChIInChI=1S/C26H18F4N6O/c27-19-13-17(35-11-10-15-4-1-2-7-21(15)35)8-9-20(19)33-25(37)22-14-23(26(28,29)30)34-36(22)18-6-3-5-16(12-18)24(31)32/h1-14H,(H3,31,32)(H,33,37)
InChIKeyIOUJEXDJFKAVEA-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.51
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646200) has the molecular formula C26H18F4N6O and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646200
Molecular FormulaC26H18F4N6O
Molecular Weight506.46 g/mol
Exact Mass506.15
IUPAC Name1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1
InChIInChI=1S/C26H18F4N6O/c27-19-13-17(35-11-10-15-4-1-2-7-21(15)35)8-9-20(19)33-25(37)22-14-23(26(28,29)30)34-36(22)18-6-3-5-16(12-18)24(31)32/h1-14H,(H3,31,32)(H,33,37)
InChIKeyIOUJEXDJFKAVEA-UHFFFAOYSA-N
XLogP5.51
TPSA101.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646200) is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccc4ccccc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IOUJEXDJFKAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O/c27-19-13-17(35-11-10-15-4-1-2-7-21(15)35)8-9-20(19)33-25(37)22-14-23(26(28,29)30)34-36(22)18-6-3-5-16(12-18)24(31)32/h1-14H,(H3,31,32)(H,33,37).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-indol-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).