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

C23H21FN4O4 — CID 138377385

IUPAC3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H21FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-11,29H,12H2,1-3H3,(H,26,31)
InChIKeyBFOSEOLXWOXFQF-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.43
Rot. Bonds6

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

3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 138377385) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID138377385
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H21FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-11,29H,12H2,1-3H3,(H,26,31)
InChIKeyBFOSEOLXWOXFQF-UHFFFAOYSA-N
XLogP3.43
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylpyrazol-4-yl)benzoic acid
CID 145957310
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-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 138377385) is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is BFOSEOLXWOXFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/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-methoxyindolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 138377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).