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

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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).