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

C28H23FN4O6 — CID 139349003

IUPACmethyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)ccnc2cc1OC
InChIInChI=1S/C28H23FN4O6/c1-37-23-14-21-19(13-20(23)25(34)38-2)22(9-12-30-21)39-24-8-7-18(15-31-24)33-27(36)28(10-11-28)26(35)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyHFPHIJLXFUWVPW-UHFFFAOYSA-N
MW530.51 g/mol
LogP4.71
Rot. Bonds8

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

methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate (PubChem CID 139349003) has the molecular formula C28H23FN4O6 and a molecular weight of 530.51 g/mol. Its IUPAC name is methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate
PubChem CID139349003
Molecular FormulaC28H23FN4O6
Molecular Weight530.51 g/mol
Exact Mass530.16
IUPAC Namemethyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)ccnc2cc1OC
InChIInChI=1S/C28H23FN4O6/c1-37-23-14-21-19(13-20(23)25(34)38-2)22(9-12-30-21)39-24-8-7-18(15-31-24)33-27(36)28(10-11-28)26(35)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyHFPHIJLXFUWVPW-UHFFFAOYSA-N
XLogP4.71
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?
The IUPAC name of methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate (CID 139349003) is methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?
The canonical SMILES for methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate is COC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)ccnc2cc1OC.
What is the InChIKey of methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?
The InChIKey is HFPHIJLXFUWVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6/c1-37-23-14-21-19(13-20(23)25(34)38-2)22(9-12-30-21)39-24-8-7-18(15-31-24)33-27(36)28(10-11-28)26(35)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?
methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 139349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).