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

C23H22FN5O3 — CID 154631644

IUPAC3-acetyl-7-(aminomethyl)-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(CN)ccn12
InChIInChI=1S/C23H22FN5O3/c1-13(31)20-8-18(21-7-14(9-25)3-4-29(20)21)23(32)27-19-6-15(12-30)5-17(22(19)24)16-10-26-28(2)11-16/h3-8,10-11,30H,9,12,25H2,1-2H3,(H,27,32)
InChIKeyYFVVMPCITILTOG-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.88
Rot. Bonds6

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

3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (PubChem CID 154631644) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
PubChem CID154631644
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3-acetyl-7-(aminomethyl)-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(CN)ccn12
InChIInChI=1S/C23H22FN5O3/c1-13(31)20-8-18(21-7-14(9-25)3-4-29(20)21)23(32)27-19-6-15(12-30)5-17(22(19)24)16-10-26-28(2)11-16/h3-8,10-11,30H,9,12,25H2,1-2H3,(H,27,32)
InChIKeyYFVVMPCITILTOG-UHFFFAOYSA-N
XLogP2.88
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (CID 154631644) is 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-7-(aminomethyl)-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(CN)ccn12.
What is the InChIKey of 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The InChIKey is YFVVMPCITILTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-13(31)20-8-18(21-7-14(9-25)3-4-29(20)21)23(32)27-19-6-15(12-30)5-17(22(19)24)16-10-26-28(2)11-16/h3-8,10-11,30H,9,12,25H2,1-2H3,(H,27,32).
What are the key properties of 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-(aminomethyl)-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is sourced from PubChem (CID 154631644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).