4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid

C27H21FN4O6 — CID 139348788

IUPAC4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1C(=O)O
InChIInChI=1S/C27H21FN4O6/c1-37-22-13-20-18(12-19(22)24(33)34)21(8-11-29-20)38-23-7-6-17(14-30-23)32-26(36)27(9-10-27)25(35)31-16-4-2-15(28)3-5-16/h2-8,11-14H,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyHBENISDMECHQSQ-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.63
Rot. Bonds8

About 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid

4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 139348788) has the molecular formula C27H21FN4O6 and a molecular weight of 516.49 g/mol. Its IUPAC name is 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
PubChem CID139348788
Molecular FormulaC27H21FN4O6
Molecular Weight516.49 g/mol
Exact Mass516.14
IUPAC Name4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1C(=O)O
InChIInChI=1S/C27H21FN4O6/c1-37-22-13-20-18(12-19(22)24(33)34)21(8-11-29-20)38-23-7-6-17(14-30-23)32-26(36)27(9-10-27)25(35)31-16-4-2-15(28)3-5-16/h2-8,11-14H,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyHBENISDMECHQSQ-UHFFFAOYSA-N
XLogP4.63
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid (CID 139348788) is 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1C(=O)O.
What is the InChIKey of 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is HBENISDMECHQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O6/c1-37-22-13-20-18(12-19(22)24(33)34)21(8-11-29-20)38-23-7-6-17(14-30-23)32-26(36)27(9-10-27)25(35)31-16-4-2-15(28)3-5-16/h2-8,11-14H,9-10H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 516.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 139348788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).