6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid

C24H17FN4O4 — CID 25225640

IUPAC6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(=O)n4ccccc4n3)c2cc1F
InChIInChI=1S/C24H17FN4O4/c1-13-9-16-18(11-17(13)25)29(12-14-10-20(30)28-8-3-2-6-19(28)27-14)22(24(32)33)21(16)15-5-4-7-26-23(15)31/h2-11H,12H2,1H3,(H,26,31)(H,32,33)
InChIKeyPZOILACKARDEBZ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.20
Rot. Bonds4

About 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid

6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid (PubChem CID 25225640) has the molecular formula C24H17FN4O4 and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid
PubChem CID25225640
Molecular FormulaC24H17FN4O4
Molecular Weight444.42 g/mol
Exact Mass444.12
IUPAC Name6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(=O)n4ccccc4n3)c2cc1F
InChIInChI=1S/C24H17FN4O4/c1-13-9-16-18(11-17(13)25)29(12-14-10-20(30)28-8-3-2-6-19(28)27-14)22(24(32)33)21(16)15-5-4-7-26-23(15)31/h2-11H,12H2,1H3,(H,26,31)(H,32,33)
InChIKeyPZOILACKARDEBZ-UHFFFAOYSA-N
XLogP3.20
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid (CID 25225640) is 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(=O)n4ccccc4n3)c2cc1F.
What is the InChIKey of 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid?
The InChIKey is PZOILACKARDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O4/c1-13-9-16-18(11-17(13)25)29(12-14-10-20(30)28-8-3-2-6-19(28)27-14)22(24(32)33)21(16)15-5-4-7-26-23(15)31/h2-11H,12H2,1H3,(H,26,31)(H,32,33).
What are the key properties of 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid?
6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid has a molecular weight of 444.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 25225640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).