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

C23H20FN5O4 — CID 154631641

IUPAC3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(N)=O)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)
InChIKeyKEKZIVGZZZRYHE-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.04
Rot. Bonds6

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

3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 154631641) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID154631641
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(N)=O)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)
InChIKeyKEKZIVGZZZRYHE-UHFFFAOYSA-N
XLogP3.04
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 154631641) is 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(N)=O)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is KEKZIVGZZZRYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32).
What are the key properties of 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 154631641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).