5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C26H21F3N4O4 — CID 156876708

IUPAC5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cnc(C(F)(F)F)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C26H21F3N4O4/c1-13-7-17(14(2)31-19-10-30-25(26(27,28)29)32-22(19)24(35)36)23-18(8-13)20(34)9-21(37-23)33-11-15-5-3-4-6-16(15)12-33/h3-10,14,31H,11-12H2,1-2H3,(H,35,36)/t14-/m1/s1
InChIKeyIEQKADOEQSRYBA-CQSZACIVSA-N
MW510.47 g/mol
LogP5.30
Rot. Bonds5

About 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 156876708) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID156876708
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cnc(C(F)(F)F)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C26H21F3N4O4/c1-13-7-17(14(2)31-19-10-30-25(26(27,28)29)32-22(19)24(35)36)23-18(8-13)20(34)9-21(37-23)33-11-15-5-3-4-6-16(15)12-33/h3-10,14,31H,11-12H2,1-2H3,(H,35,36)/t14-/m1/s1
InChIKeyIEQKADOEQSRYBA-CQSZACIVSA-N
XLogP5.30
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid
CID 156876522
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 156876561
[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate
CID 168861137
3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-5-fluoropyridine-2-carboxylic acid
CID 156876300
6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 156876706
8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
CID 166778626
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
CID 156876350
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 156876708) is 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is Cc1cc([C@@H](C)Nc2cnc(C(F)(F)F)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1.
What is the InChIKey of 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is IEQKADOEQSRYBA-CQSZACIVSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-13-7-17(14(2)31-19-10-30-25(26(27,28)29)32-22(19)24(35)36)23-18(8-13)20(34)9-21(37-23)33-11-15-5-3-4-6-16(15)12-33/h3-10,14,31H,11-12H2,1-2H3,(H,35,36)/t14-/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 510.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 156876708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).