1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane

C34H37FN4O5 — CID 153329948

IUPAC1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESCC.CC.COCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C#N
InChIInChI=1S/C30H25FN4O5.2C2H6/c1-38-14-15-39-27-17-25-24(16-19(27)18-32)26(10-13-33-25)40-23-8-6-22(7-9-23)35-29(37)30(11-12-30)28(36)34-21-4-2-20(31)3-5-21;2*1-2/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,34,36)(H,35,37);2*1-2H3
InChIKeyAJXJADHQUPZSAI-UHFFFAOYSA-N
MW600.69 g/mol
LogP7.47
Rot. Bonds10

About 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane

1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane (PubChem CID 153329948) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane.

Molecular Properties

Compound Name1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
PubChem CID153329948
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESCC.CC.COCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C#N
InChIInChI=1S/C30H25FN4O5.2C2H6/c1-38-14-15-39-27-17-25-24(16-19(27)18-32)26(10-13-33-25)40-23-8-6-22(7-9-23)35-29(37)30(11-12-30)28(36)34-21-4-2-20(31)3-5-21;2*1-2/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,34,36)(H,35,37);2*1-2H3
InChIKeyAJXJADHQUPZSAI-UHFFFAOYSA-N
XLogP7.47
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(cyclopropylmethyl)urea
CID 10137662
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22936843
1-N-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350049
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The IUPAC name of 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane (CID 153329948) is 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane.
What is the SMILES notation for 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The canonical SMILES for 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane is CC.CC.COCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C#N.
What is the InChIKey of 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The InChIKey is AJXJADHQUPZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O5.2C2H6/c1-38-14-15-39-27-17-25-24(16-19(27)18-32)26(10-13-33-25)40-23-8-6-22(7-9-23)35-29(37)30(11-12-30)28(36)34-21-4-2-20(31)3-5-21;2*1-2/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,34,36)(H,35,37);2*1-2H3.
What are the key properties of 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane has a molecular weight of 600.69 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane is sourced from PubChem (CID 153329948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).