4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid

C27H20ClFN4O6 — CID 139348662

IUPAC4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(=O)O
InChIInChI=1S/C27H20ClFN4O6/c1-38-22-12-20-17(11-18(22)24(34)35)21(6-9-30-20)39-23-19(28)10-16(13-31-23)33-26(37)27(7-8-27)25(36)32-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyKOGINFSZWQZUSG-UHFFFAOYSA-N
MW550.93 g/mol
LogP5.28
Rot. Bonds8

About 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid

4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 139348662) has the molecular formula C27H20ClFN4O6 and a molecular weight of 550.93 g/mol. Its IUPAC name is 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
PubChem CID139348662
Molecular FormulaC27H20ClFN4O6
Molecular Weight550.93 g/mol
Exact Mass550.11
IUPAC Name4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(=O)O
InChIInChI=1S/C27H20ClFN4O6/c1-38-22-12-20-17(11-18(22)24(34)35)21(6-9-30-20)39-23-19(28)10-16(13-31-23)33-26(37)27(7-8-27)25(36)32-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyKOGINFSZWQZUSG-UHFFFAOYSA-N
XLogP5.28
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 55.28
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-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid (CID 139348662) is 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(=O)O.
What is the InChIKey of 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is KOGINFSZWQZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O6/c1-38-22-12-20-17(11-18(22)24(34)35)21(6-9-30-20)39-23-19(28)10-16(13-31-23)33-26(37)27(7-8-27)25(36)32-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid?
4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 550.93 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 139348662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).