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

C22H18ClFN4O3 — CID 157222184

IUPAC2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2cc(C(C)=O)c(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C22H18ClFN4O3/c1-12(29)17-11-28-5-4-15(31-3)8-19(28)20(17)22(30)26-18-7-14(23)6-16(21(18)24)13-9-25-27(2)10-13/h4-11H,1-3H3,(H,26,30)
InChIKeyATCVMJHBHBYPIA-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.60
Rot. Bonds5

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

2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 157222184) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID157222184
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2cc(C(C)=O)c(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C22H18ClFN4O3/c1-12(29)17-11-28-5-4-15(31-3)8-19(28)20(17)22(30)26-18-7-14(23)6-16(21(18)24)13-9-25-27(2)10-13/h4-11H,1-3H3,(H,26,30)
InChIKeyATCVMJHBHBYPIA-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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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 157222184) is 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2cc(C(C)=O)c(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is ATCVMJHBHBYPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12(29)17-11-28-5-4-15(31-3)8-19(28)20(17)22(30)26-18-7-14(23)6-16(21(18)24)13-9-25-27(2)10-13/h4-11H,1-3H3,(H,26,30).
What are the key properties of 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
2-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 2-acetyl-N-[5-chloro-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 157222184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).