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

C23H21FN4O3 — CID 154631615

IUPAC3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(C)ccn12
InChIInChI=1S/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)
InChIKeyYPVIZVDRHDFYSG-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.73
Rot. Bonds5

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

3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide (PubChem CID 154631615) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide
PubChem CID154631615
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(C)ccn12
InChIInChI=1S/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)
InChIKeyYPVIZVDRHDFYSG-UHFFFAOYSA-N
XLogP3.73
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
CID 146386401
CID 146386401
3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
CID 162624721
US10308634, Example 3
CID 121364974
3-acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 138377385
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146380057
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide (CID 154631615) is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(C)ccn12.
What is the InChIKey of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide?
The InChIKey is YPVIZVDRHDFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31).
What are the key properties of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methylindolizine-1-carboxamide is sourced from PubChem (CID 154631615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).