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

C22H20FN5O3 — CID 154631660

IUPAC3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
InChIInChI=1S/C22H20FN5O3/c1-12(30)19-8-17(20-7-15(24)3-4-28(19)20)22(31)26-18-6-13(11-29)5-16(21(18)23)14-9-25-27(2)10-14/h3-10,29H,11,24H2,1-2H3,(H,26,31)
InChIKeyWVTZLPGDOZJIRL-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.01
Rot. Bonds5

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

3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (PubChem CID 154631660) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
PubChem CID154631660
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
InChIInChI=1S/C22H20FN5O3/c1-12(30)19-8-17(20-7-15(24)3-4-28(19)20)22(31)26-18-6-13(11-29)5-16(21(18)23)14-9-25-27(2)10-14/h3-10,29H,11,24H2,1-2H3,(H,26,31)
InChIKeyWVTZLPGDOZJIRL-UHFFFAOYSA-N
XLogP3.01
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (CID 154631660) is 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12.
What is the InChIKey of 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The InChIKey is WVTZLPGDOZJIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-12(30)19-8-17(20-7-15(24)3-4-28(19)20)22(31)26-18-6-13(11-29)5-16(21(18)23)14-9-25-27(2)10-14/h3-10,29H,11,24H2,1-2H3,(H,26,31).
What are the key properties of 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-amino-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is sourced from PubChem (CID 154631660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).