3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide

C23H18F4N4O3 — CID 154631651

IUPAC3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(F)(F)F)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H18F4N4O3/c1-12(32)19-9-17(20-8-15(34-3)4-5-31(19)20)22(33)29-18-7-14(23(25,26)27)6-16(21(18)24)13-10-28-30(2)11-13/h4-11H,1-3H3,(H,29,33)
InChIKeyDSQJAFWODWNJNT-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.96
Rot. Bonds5

About 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide

3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 154631651) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID154631651
Molecular FormulaC23H18F4N4O3
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC Name3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(F)(F)F)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H18F4N4O3/c1-12(32)19-9-17(20-8-15(34-3)4-5-31(19)20)22(33)29-18-7-14(23(25,26)27)6-16(21(18)24)13-10-28-30(2)11-13/h4-11H,1-3H3,(H,29,33)
InChIKeyDSQJAFWODWNJNT-UHFFFAOYSA-N
XLogP4.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 141736367
3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
CID 162624721
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576377
3-acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 138377385
3-Acetyl-N-(2,5-difluoro-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631606
3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methylindolizine-1-carboxamide
CID 154631615
3-Acetyl-N-(5-chloro-2-fluoro-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631626
3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-(methylamino)indolizine-1-carboxamide
CID 154631632
3-Acetyl-N-(2-fluoro-5-formyl-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631637
3-Acetyl-7-(aminomethyl)-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631644
3-Acetyl-7-ethyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631652
3-Acetyl-7-amino-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631660

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 154631651) is 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(F)(F)F)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is DSQJAFWODWNJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c1-12(32)19-9-17(20-8-15(34-3)4-5-31(19)20)22(33)29-18-7-14(23(25,26)27)6-16(21(18)24)13-10-28-30(2)11-13/h4-11H,1-3H3,(H,29,33).
What are the key properties of 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-fluoro-3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-7-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 154631651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).