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

C29H25FN4O4 — CID 154631611

IUPAC3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCc3ccccc3)ccn12
InChIInChI=1S/C29H25FN4O4/c1-18(36)26-13-24(27-12-22(8-9-34(26)27)38-17-19-6-4-3-5-7-19)29(37)32-25-11-20(16-35)10-23(28(25)30)21-14-31-33(2)15-21/h3-15,35H,16-17H2,1-2H3,(H,32,37)
InChIKeyFHXHXVHMTAGHRQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.01
Rot. Bonds8

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

3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide (PubChem CID 154631611) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide
PubChem CID154631611
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCc3ccccc3)ccn12
InChIInChI=1S/C29H25FN4O4/c1-18(36)26-13-24(27-12-22(8-9-34(26)27)38-17-19-6-4-3-5-7-19)29(37)32-25-11-20(16-35)10-23(28(25)30)21-14-31-33(2)15-21/h3-15,35H,16-17H2,1-2H3,(H,32,37)
InChIKeyFHXHXVHMTAGHRQ-UHFFFAOYSA-N
XLogP5.01
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide (CID 154631611) is 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCc3ccccc3)ccn12.
What is the InChIKey of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide?
The InChIKey is FHXHXVHMTAGHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-18(36)26-13-24(27-12-22(8-9-34(26)27)38-17-19-6-4-3-5-7-19)29(37)32-25-11-20(16-35)10-23(28(25)30)21-14-31-33(2)15-21/h3-15,35H,16-17H2,1-2H3,(H,32,37).
What are the key properties of 3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-phenylmethoxyindolizine-1-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.01, 8 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-phenylmethoxyindolizine-1-carboxamide is sourced from PubChem (CID 154631611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).