1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C31H26FN5O4 — CID 155369022

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1-c1cnn(C)c1
InChIInChI=1S/C31H26FN5O4/c1-37-18-19(17-34-37)24-15-26-25(16-28(24)40-2)27(11-14-33-26)41-23-9-7-22(8-10-23)36-30(39)31(12-13-31)29(38)35-21-5-3-20(32)4-6-21/h3-11,14-18H,12-13H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyFVTCZJISVNTVDU-UHFFFAOYSA-N
MW551.58 g/mol
LogP5.93
Rot. Bonds8

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 155369022) has the molecular formula C31H26FN5O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID155369022
Molecular FormulaC31H26FN5O4
Molecular Weight551.58 g/mol
Exact Mass551.20
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1-c1cnn(C)c1
InChIInChI=1S/C31H26FN5O4/c1-37-18-19(17-34-37)24-15-26-25(16-28(24)40-2)27(11-14-33-26)41-23-9-7-22(8-10-23)36-30(39)31(12-13-31)29(38)35-21-5-3-20(32)4-6-21/h3-11,14-18H,12-13H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyFVTCZJISVNTVDU-UHFFFAOYSA-N
XLogP5.93
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(5-methylfuran-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350655
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369288
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
CID 142610242
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369343
1-N'-(4-fluorophenyl)-1-N-[4-[7-(2-methyltriazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369063
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
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'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 155369022) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1-c1cnn(C)c1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is FVTCZJISVNTVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4/c1-37-18-19(17-34-37)24-15-26-25(16-28(24)40-2)27(11-14-33-26)41-23-9-7-22(8-10-23)36-30(39)31(12-13-31)29(38)35-21-5-3-20(32)4-6-21/h3-11,14-18H,12-13H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 551.58 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).