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

C24H22FN5O3 — CID 156784245

IUPAC3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12
InChIInChI=1S/C24H22FN5O3/c1-13(32)21-9-19(22-8-16(26)4-5-29(21)22)24(33)28-20-7-14(12-31)6-18(23(20)25)15-10-27-30(11-15)17-2-3-17/h4-11,17,31H,2-3,12,26H2,1H3,(H,28,33)
InChIKeyKGZLXONVRPZAOA-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.81
Rot. Bonds6

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

3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide (PubChem CID 156784245) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide
PubChem CID156784245
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12
InChIInChI=1S/C24H22FN5O3/c1-13(32)21-9-19(22-8-16(26)4-5-29(21)22)24(33)28-20-7-14(12-31)6-18(23(20)25)15-10-27-30(11-15)17-2-3-17/h4-11,17,31H,2-3,12,26H2,1H3,(H,28,33)
InChIKeyKGZLXONVRPZAOA-UHFFFAOYSA-N
XLogP3.81
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
CID 162624721
3-acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 138377385
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146380057
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-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methylindolizine-1-carboxamide
CID 154631615
3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-(methylamino)indolizine-1-carboxamide
CID 154631632
3-Acetyl-N-(2-fluoro-5-formyl-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide
CID 154631637
3-Acetyl-7-(aminomethyl)-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631644
3-Acetyl-7-ethyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631652
3-Acetyl-7-amino-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)indolizine-1-carboxamide
CID 154631660

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide (CID 156784245) is 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12.
What is the InChIKey of 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide?
The InChIKey is KGZLXONVRPZAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13(32)21-9-19(22-8-16(26)4-5-29(21)22)24(33)28-20-7-14(12-31)6-18(23(20)25)15-10-27-30(11-15)17-2-3-17/h4-11,17,31H,2-3,12,26H2,1H3,(H,28,33).
What are the key properties of 3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide?
3-acetyl-7-amino-N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.81, 6 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-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]indolizine-1-carboxamide is sourced from PubChem (CID 156784245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).