ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate

C43H45FN6O7 — CID 172510290

IUPACethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N1CCC(n2cc(-c3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)c4cc3OC)cn2)CC1
InChIInChI=1S/C43H45FN6O7/c1-3-56-40(52)7-5-4-6-39(51)49-22-17-32(18-23-49)50-27-28(26-46-50)34-24-36-35(25-38(34)55-2)37(16-21-45-36)57-33-14-12-31(13-15-33)48-42(54)43(19-20-43)41(53)47-30-10-8-29(44)9-11-30/h8-16,21,24-27,32H,3-7,17-20,22-23H2,1-2H3,(H,47,53)(H,48,54)
InChIKeyMTNKOZITGFWUOX-UHFFFAOYSA-N
MW776.87 g/mol
LogP7.68
Rot. Bonds15

About ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate

ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate (PubChem CID 172510290) has the molecular formula C43H45FN6O7 and a molecular weight of 776.87 g/mol. Its IUPAC name is ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate
PubChem CID172510290
Molecular FormulaC43H45FN6O7
Molecular Weight776.87 g/mol
Exact Mass776.33
IUPAC Nameethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N1CCC(n2cc(-c3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)c4cc3OC)cn2)CC1
InChIInChI=1S/C43H45FN6O7/c1-3-56-40(52)7-5-4-6-39(51)49-22-17-32(18-23-49)50-27-28(26-46-50)34-24-36-35(25-38(34)55-2)37(16-21-45-36)57-33-14-12-31(13-15-33)48-42(54)43(19-20-43)41(53)47-30-10-8-29(44)9-11-30/h8-16,21,24-27,32H,3-7,17-20,22-23H2,1-2H3,(H,47,53)(H,48,54)
InChIKeyMTNKOZITGFWUOX-UHFFFAOYSA-N
XLogP7.68
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.87
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate with MolForge

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Related Compounds

4-ethoxy-2-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)quinoline-7-carboxamide
CID 122431848
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350548
1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 46206153
N-[3-fluoro-4-[6-methoxy-7-(2-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 46206491
N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
CID 58263555
1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-3-yl-1H-indazol-5-yl)oxy]phenyl]-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxamide
CID 59159896
1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-3-yl-1H-indazol-5-yl)oxy]phenyl]-2-oxopyridine-3-carboxamide
CID 59159902
1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-3-yl-1H-indazol-5-yl)oxy]phenyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 59159911
N-[3-fluoro-4-[[6-(6-methyl-3-pyridinyl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 59159925
N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 59159929
N-[3-fluoro-4-(1-methyl-6-pyridin-4-ylindazol-5-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 59159935
N-[3-fluoro-4-[[6-(6-methyl-3-pyridinyl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-4,6-dimethyl-2-oxopyridine-3-carboxamide
CID 59159940

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate?
The IUPAC name of ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate (CID 172510290) is ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate is CCOC(=O)CCCCC(=O)N1CCC(n2cc(-c3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)c4cc3OC)cn2)CC1.
What is the InChIKey of ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate?
The InChIKey is MTNKOZITGFWUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN6O7/c1-3-56-40(52)7-5-4-6-39(51)49-22-17-32(18-23-49)50-27-28(26-46-50)34-24-36-35(25-38(34)55-2)37(16-21-45-36)57-33-14-12-31(13-15-33)48-42(54)43(19-20-43)41(53)47-30-10-8-29(44)9-11-30/h8-16,21,24-27,32H,3-7,17-20,22-23H2,1-2H3,(H,47,53)(H,48,54).
What are the key properties of ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate?
ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate has a molecular weight of 776.87 g/mol, XLogP of 7.68, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 172510290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).