1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide

C28H22F4N4O — CID 19286379

IUPAC1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)cc12
InChIInChI=1S/C28H22F4N4O/c1-16-17(2)36(14-18-6-4-3-5-7-18)24-9-8-19(12-20(16)24)28(37)33-25-10-11-35(34-25)15-21-26(31)22(29)13-23(30)27(21)32/h3-13H,14-15H2,1-2H3,(H,33,34,37)
InChIKeyPLOOGWPJKKWEOH-UHFFFAOYSA-N
MW506.50 g/mol
LogP6.36
Rot. Bonds6

About 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide

1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide (PubChem CID 19286379) has the molecular formula C28H22F4N4O and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide
PubChem CID19286379
Molecular FormulaC28H22F4N4O
Molecular Weight506.50 g/mol
Exact Mass506.17
IUPAC Name1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)cc12
InChIInChI=1S/C28H22F4N4O/c1-16-17(2)36(14-18-6-4-3-5-7-18)24-9-8-19(12-20(16)24)28(37)33-25-10-11-35(34-25)15-21-26(31)22(29)13-23(30)27(21)32/h3-13H,14-15H2,1-2H3,(H,33,34,37)
InChIKeyPLOOGWPJKKWEOH-UHFFFAOYSA-N
XLogP6.36
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19285588
1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19283645
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19409276
1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19392897
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
1-benzyl-2,3-dimethyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]indole-5-carboxamide
CID 29096679
N-(1-benzylpyrazol-3-yl)-3-methylbenzamide
CID 19286119
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286564
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide?
The IUPAC name of 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide (CID 19286379) is 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide.
What is the SMILES notation for 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide?
The canonical SMILES for 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)cc12.
What is the InChIKey of 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide?
The InChIKey is PLOOGWPJKKWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O/c1-16-17(2)36(14-18-6-4-3-5-7-18)24-9-8-19(12-20(16)24)28(37)33-25-10-11-35(34-25)15-21-26(31)22(29)13-23(30)27(21)32/h3-13H,14-15H2,1-2H3,(H,33,34,37).
What are the key properties of 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide?
1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]indole-5-carboxamide is sourced from PubChem (CID 19286379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).