3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

C39H31FN4O3 — CID 146583688

IUPAC3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCn1c(=O)c(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)cc2cc(F)ccc21
InChIInChI=1S/C39H31FN4O3/c1-43-35-20-17-30(40)23-26(35)24-33(37(43)45)32-19-18-31(44-22-21-41-36(32)44)25-34(38(46)47)42-39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,34,42H,25H2,1H3,(H,46,47)
InChIKeySSLJEULXEQZICZ-UHFFFAOYSA-N
MW622.70 g/mol
LogP6.57
Rot. Bonds9

About 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146583688) has the molecular formula C39H31FN4O3 and a molecular weight of 622.70 g/mol. Its IUPAC name is 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
PubChem CID146583688
Molecular FormulaC39H31FN4O3
Molecular Weight622.70 g/mol
Exact Mass622.24
IUPAC Name3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCn1c(=O)c(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)cc2cc(F)ccc21
InChIInChI=1S/C39H31FN4O3/c1-43-35-20-17-30(40)23-26(35)24-33(37(43)45)32-19-18-31(44-22-21-41-36(32)44)25-34(38(46)47)42-39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,34,42H,25H2,1H3,(H,46,47)
InChIKeySSLJEULXEQZICZ-UHFFFAOYSA-N
XLogP6.57
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The IUPAC name of 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (CID 146583688) is 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.
What is the SMILES notation for 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The canonical SMILES for 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is Cn1c(=O)c(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)cc2cc(F)ccc21.
What is the InChIKey of 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The InChIKey is SSLJEULXEQZICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN4O3/c1-43-35-20-17-30(40)23-26(35)24-33(37(43)45)32-19-18-31(44-22-21-41-36(32)44)25-34(38(46)47)42-39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,34,42H,25H2,1H3,(H,46,47).
What are the key properties of 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 622.70 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(6-fluoro-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146583688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).