1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H21ClFN5O5 — CID 155674589

IUPAC1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O
InChIInChI=1S/C27H21ClFN5O5/c1-38-22-12-20-17(11-18(22)23(30)35)21(6-9-31-20)39-24-19(28)10-16(13-32-24)34-26(37)27(7-8-27)25(36)33-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H2,30,35)(H,33,36)(H,34,37)
InChIKeyVCDVPPXNFICLRI-UHFFFAOYSA-N
MW549.95 g/mol
LogP4.68
Rot. Bonds8

About 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155674589) has the molecular formula C27H21ClFN5O5 and a molecular weight of 549.95 g/mol. Its IUPAC name is 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID155674589
Molecular FormulaC27H21ClFN5O5
Molecular Weight549.95 g/mol
Exact Mass549.12
IUPAC Name1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O
InChIInChI=1S/C27H21ClFN5O5/c1-38-22-12-20-17(11-18(22)23(30)35)21(6-9-31-20)39-24-19(28)10-16(13-32-24)34-26(37)27(7-8-27)25(36)33-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H2,30,35)(H,33,36)(H,34,37)
InChIKeyVCDVPPXNFICLRI-UHFFFAOYSA-N
XLogP4.68
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.95
LogP ≤ 54.68
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 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155674589) is 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O.
What is the InChIKey of 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is VCDVPPXNFICLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O5/c1-38-22-12-20-17(11-18(22)23(30)35)21(6-9-31-20)39-24-19(28)10-16(13-32-24)34-26(37)27(7-8-27)25(36)33-15-4-2-14(29)3-5-15/h2-6,9-13H,7-8H2,1H3,(H2,30,35)(H,33,36)(H,34,37).
What are the key properties of 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 549.95 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[6-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-5-chloro-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155674589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).