1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid

C28H21ClFN3O3 — CID 70327760

IUPAC1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(Cl)c(F)cc3c(NC3(C(=O)O)CC3)c2C#N)cc1
InChIInChI=1S/C28H21ClFN3O3/c1-2-36-24-6-4-3-5-18(24)16-7-9-17(10-8-16)25-20(15-31)26(33-28(11-12-28)27(34)35)19-13-22(30)21(29)14-23(19)32-25/h3-10,13-14H,2,11-12H2,1H3,(H,32,33)(H,34,35)
InChIKeyBVSNINVXMWGMLG-UHFFFAOYSA-N
MW501.95 g/mol
LogP6.66
Rot. Bonds7

About 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid

1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70327760) has the molecular formula C28H21ClFN3O3 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid
PubChem CID70327760
Molecular FormulaC28H21ClFN3O3
Molecular Weight501.95 g/mol
Exact Mass501.13
IUPAC Name1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(Cl)c(F)cc3c(NC3(C(=O)O)CC3)c2C#N)cc1
InChIInChI=1S/C28H21ClFN3O3/c1-2-36-24-6-4-3-5-18(24)16-7-9-17(10-8-16)25-20(15-31)26(33-28(11-12-28)27(34)35)19-13-22(30)21(29)14-23(19)32-25/h3-10,13-14H,2,11-12H2,1H3,(H,32,33)(H,34,35)
InChIKeyBVSNINVXMWGMLG-UHFFFAOYSA-N
XLogP6.66
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid (CID 70327760) is 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3cc(Cl)c(F)cc3c(NC3(C(=O)O)CC3)c2C#N)cc1.
What is the InChIKey of 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is BVSNINVXMWGMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O3/c1-2-36-24-6-4-3-5-18(24)16-7-9-17(10-8-16)25-20(15-31)26(33-28(11-12-28)27(34)35)19-13-22(30)21(29)14-23(19)32-25/h3-10,13-14H,2,11-12H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid?
1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 501.95 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-chloro-3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70327760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).