1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H23F3N4O4 — CID 139350154

IUPAC1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)c1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1C
InChIInChI=1S/C29H23F3N4O4/c1-15-11-19-22(12-18(15)26(37)33-2)34-10-7-24(19)40-25-14-20(31)23(13-21(25)32)36-28(39)29(8-9-29)27(38)35-17-5-3-16(30)4-6-17/h3-7,10-14H,8-9H2,1-2H3,(H,33,37)(H,35,38)(H,36,39)
InChIKeyCAUFGOQFIDTZOG-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.47
Rot. Bonds7

About 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350154) has the molecular formula C29H23F3N4O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139350154
Molecular FormulaC29H23F3N4O4
Molecular Weight548.52 g/mol
Exact Mass548.17
IUPAC Name1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)c1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1C
InChIInChI=1S/C29H23F3N4O4/c1-15-11-19-22(12-18(15)26(37)33-2)34-10-7-24(19)40-25-14-20(31)23(13-21(25)32)36-28(39)29(8-9-29)27(38)35-17-5-3-16(30)4-6-17/h3-7,10-14H,8-9H2,1-2H3,(H,33,37)(H,35,38)(H,36,39)
InChIKeyCAUFGOQFIDTZOG-UHFFFAOYSA-N
XLogP5.47
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286110
1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155674593
N-[4-(6,7-dimethylquinolin-4-yl)oxy-2,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide
CID 155382115
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
1-N'-(4-fluorophenyl)-1-N-[4-[6-(methylcarbamoyl)-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155368990
1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 54576302
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350154) is 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CNC(=O)c1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1C.
What is the InChIKey of 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CAUFGOQFIDTZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4/c1-15-11-19-22(12-18(15)26(37)33-2)34-10-7-24(19)40-25-14-20(31)23(13-21(25)32)36-28(39)29(8-9-29)27(38)35-17-5-3-16(30)4-6-17/h3-7,10-14H,8-9H2,1-2H3,(H,33,37)(H,35,38)(H,36,39).
What are the key properties of 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 548.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).