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

C23H22FN5O3 — CID 154631632

IUPAC3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide
SMILESCNc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H22FN5O3/c1-13(31)20-9-18(21-8-16(25-2)4-5-29(20)21)23(32)27-19-7-14(12-30)6-17(22(19)24)15-10-26-28(3)11-15/h4-11,25,30H,12H2,1-3H3,(H,27,32)
InChIKeyGNVGZNTWMDXJQD-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.47
Rot. Bonds6

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

3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide (PubChem CID 154631632) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide
PubChem CID154631632
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide
SMILESCNc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H22FN5O3/c1-13(31)20-9-18(21-8-16(25-2)4-5-29(20)21)23(32)27-19-7-14(12-30)6-17(22(19)24)15-10-26-28(3)11-15/h4-11,25,30H,12H2,1-3H3,(H,27,32)
InChIKeyGNVGZNTWMDXJQD-UHFFFAOYSA-N
XLogP3.47
TPSA100.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
CID 162624721
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-methylindolizine-1-carboxamide
CID 154631615
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-(methylamino)indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide (CID 154631632) is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide is CNc1ccn2c(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-(methylamino)indolizine-1-carboxamide?
The InChIKey is GNVGZNTWMDXJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-13(31)20-9-18(21-8-16(25-2)4-5-29(20)21)23(32)27-19-7-14(12-30)6-17(22(19)24)15-10-26-28(3)11-15/h4-11,25,30H,12H2,1-3H3,(H,27,32).
What are the key properties of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-(methylamino)indolizine-1-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 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-(methylamino)indolizine-1-carboxamide is sourced from PubChem (CID 154631632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).