(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

C34H32FN5O7 — CID 139350522

IUPAC(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C34H32FN5O7/c1-46-29-18-27-25(17-26(29)30(41)37-19-23-3-2-16-40(23)33(44)45)28(12-15-36-27)47-24-10-8-22(9-11-24)39-32(43)34(13-14-34)31(42)38-21-6-4-20(35)5-7-21/h4-12,15,17-18,23H,2-3,13-14,16,19H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t23-/m0/s1
InChIKeyCSZHKUAIGNEWDC-QHCPKHFHSA-N
MW641.66 g/mol
LogP5.40
Rot. Bonds10

About (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 139350522) has the molecular formula C34H32FN5O7 and a molecular weight of 641.66 g/mol. Its IUPAC name is (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID139350522
Molecular FormulaC34H32FN5O7
Molecular Weight641.66 g/mol
Exact Mass641.23
IUPAC Name(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C34H32FN5O7/c1-46-29-18-27-25(17-26(29)30(41)37-19-23-3-2-16-40(23)33(44)45)28(12-15-36-27)47-24-10-8-22(9-11-24)39-32(43)34(13-14-34)31(42)38-21-6-4-20(35)5-7-21/h4-12,15,17-18,23H,2-3,13-14,16,19H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t23-/m0/s1
InChIKeyCSZHKUAIGNEWDC-QHCPKHFHSA-N
XLogP5.40
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-methoxy-6-(oxetan-3-ylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350685
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
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
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172509919
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
[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-methoxy-6-(5-methylfuran-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 139350522) is (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CSZHKUAIGNEWDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H32FN5O7/c1-46-29-18-27-25(17-26(29)30(41)37-19-23-3-2-16-40(23)33(44)45)28(12-15-36-27)47-24-10-8-22(9-11-24)39-32(43)34(13-14-34)31(42)38-21-6-4-20(35)5-7-21/h4-12,15,17-18,23H,2-3,13-14,16,19H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t23-/m0/s1.
What are the key properties of (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 641.66 g/mol, XLogP of 5.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).