4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid

C27H22FN3O4 — CID 149244564

IUPAC4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid
SMILESCOc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H22FN3O4/c1-35-24-13-23-20(12-19(24)15-7-10-18(27(33)34)22(28)11-15)25(30-16-5-3-2-4-6-16)21(14-29-23)26(32)31-17-8-9-17/h2-7,10-14,17H,8-9H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXMVQTODTBPWWHU-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.38
Rot. Bonds7

About 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid

4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid (PubChem CID 149244564) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid
PubChem CID149244564
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid
SMILESCOc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H22FN3O4/c1-35-24-13-23-20(12-19(24)15-7-10-18(27(33)34)22(28)11-15)25(30-16-5-3-2-4-6-16)21(14-29-23)26(32)31-17-8-9-17/h2-7,10-14,17H,8-9H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXMVQTODTBPWWHU-UHFFFAOYSA-N
XLogP5.38
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid (CID 149244564) is 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid is COc1cc2ncc(C(=O)NC3CC3)c(Nc3ccccc3)c2cc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid?
The InChIKey is XMVQTODTBPWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-35-24-13-23-20(12-19(24)15-7-10-18(27(33)34)22(28)11-15)25(30-16-5-3-2-4-6-16)21(14-29-23)26(32)31-17-8-9-17/h2-7,10-14,17H,8-9H2,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid?
4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid has a molecular weight of 471.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 149244564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).