3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid

C26H23FN2O4 — CID 166111468

IUPAC3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C26H23FN2O4/c1-13-11-18(16(4)29-21-10-9-14(2)28-22(21)26(31)32)25-19(12-13)23(30)15(3)24(33-25)17-7-5-6-8-20(17)27/h5-12,16,29H,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyZOSAPUAZYBACIP-MRXNPFEDSA-N
MW446.48 g/mol
LogP5.79
Rot. Bonds5

About 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid

3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid (PubChem CID 166111468) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
PubChem CID166111468
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C26H23FN2O4/c1-13-11-18(16(4)29-21-10-9-14(2)28-22(21)26(31)32)25-19(12-13)23(30)15(3)24(33-25)17-7-5-6-8-20(17)27/h5-12,16,29H,1-4H3,(H,31,32)/t16-/m1/s1
InChIKeyZOSAPUAZYBACIP-MRXNPFEDSA-N
XLogP5.79
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422404
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
CID 170419843
2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 174166977
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
CID 169268718
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167418
8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270427
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid (CID 166111468) is 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid?
The InChIKey is ZOSAPUAZYBACIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-13-11-18(16(4)29-21-10-9-14(2)28-22(21)26(31)32)25-19(12-13)23(30)15(3)24(33-25)17-7-5-6-8-20(17)27/h5-12,16,29H,1-4H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid?
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 166111468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).