2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C22H21FN2O3 — CID 46847794

IUPAC2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(-c3cc(OC(C)C)ccc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C22H21FN2O3/c1-13(2)28-16-6-7-19(23)17(11-16)20-9-5-15(12-24-20)25-21-8-4-14(3)10-18(21)22(26)27/h4-13,25H,1-3H3,(H,26,27)
InChIKeyCISXMCRYCTXTCD-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.43
Rot. Bonds6

About 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 46847794) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID46847794
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(-c3cc(OC(C)C)ccc3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C22H21FN2O3/c1-13(2)28-16-6-7-19(23)17(11-16)20-9-5-15(12-24-20)25-21-8-4-14(3)10-18(21)22(26)27/h4-13,25H,1-3H3,(H,26,27)
InChIKeyCISXMCRYCTXTCD-UHFFFAOYSA-N
XLogP5.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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Related Compounds

3-({[(1r)-6-Methoxy-1,2,3,4-Tetrahydronaphthalen-1-Yl]methyl}amino)pyridine-4-Carboxylic Acid
CID 90253505
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
3-(4-hydroxyphenyl)-N-(6-methoxypyridin-3-yl)benzamide
CID 2463899
3-[(6-Phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 90253472
2-{[3-(Ethoxycarbonyl)-6-methoxyquinolin-4-yl]amino}benzoic acid
CID 1043574
2-[[3-Ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
CID 1043578
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
CID 59226416
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889
(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
CID 10695518
5''-(4-Ethoxy-phenylcarbamoyl)-[2,2'']bipyridinyl-5-carboxylic acid
CID 14925426
(R)-2-acetamido-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44579650

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 46847794) is 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2ccc(-c3cc(OC(C)C)ccc3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is CISXMCRYCTXTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-13(2)28-16-6-7-19(23)17(11-16)20-9-5-15(12-24-20)25-21-8-4-14(3)10-18(21)22(26)27/h4-13,25H,1-3H3,(H,26,27).
What are the key properties of 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 380.42 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-fluoro-5-propan-2-yloxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 46847794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).