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

C22H18ClFN4O3 — CID 154631626

IUPAC3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C22H18ClFN4O3/c1-12(29)19-9-17(20-8-15(31-3)4-5-28(19)20)22(30)26-18-7-14(23)6-16(21(18)24)13-10-25-27(2)11-13/h4-11H,1-3H3,(H,26,30)
InChIKeyDXCRXRKPZWPTGN-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.60
Rot. Bonds5

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

3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 154631626) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID154631626
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C22H18ClFN4O3/c1-12(29)19-9-17(20-8-15(31-3)4-5-28(19)20)22(30)26-18-7-14(23)6-16(21(18)24)13-10-25-27(2)11-13/h4-11H,1-3H3,(H,26,30)
InChIKeyDXCRXRKPZWPTGN-UHFFFAOYSA-N
XLogP4.60
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
CID 162624721
2-Acetyl-7-methoxypyrazolo[1,5-a]pyridine-4-carboxylic acid (3,5-dichloropyridin-4-yl)amide
CID 59227406
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-formyl-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631637
3-Acetyl-N-(3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(1-hydroxyethyl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 163196288
3-(3-Acetyl-7-methoxyindolizine-1-carboxamido)-4-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 168296034
[3-Acetyl-1-[[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoyl]indolizin-7-yl] 2,2-dimethylpropanoate
CID 168290784
[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(1-hydroxyethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate
CID 168296335
3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide
CID 154631611
3-Acetyl-N-(5-carbamoyl-2-fluoro-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631641
3-Acetyl-N-(2-fluoro-3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631651

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 154631626) is 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is DXCRXRKPZWPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12(29)19-9-17(20-8-15(31-3)4-5-28(19)20)22(30)26-18-7-14(23)6-16(21(18)24)13-10-25-27(2)11-13/h4-11H,1-3H3,(H,26,30).
What are the key properties of 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 154631626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).