2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine

C28H27ClF3N5O — CID 127053101

IUPAC2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine
SMILESCN(C)CCOc1ncc(Nc2cc(N3CCC(c4ccccc4Cl)C3)nc3cc(F)c(F)cc23)cc1F
InChIInChI=1S/C28H27ClF3N5O/c1-36(2)9-10-38-28-24(32)11-18(15-33-28)34-26-14-27(35-25-13-23(31)22(30)12-20(25)26)37-8-7-17(16-37)19-5-3-4-6-21(19)29/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,34,35)
InChIKeyAZLINZKGCNELEI-UHFFFAOYSA-N
MW542.01 g/mol
LogP6.38
Rot. Bonds8

About 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine

2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine (PubChem CID 127053101) has the molecular formula C28H27ClF3N5O and a molecular weight of 542.01 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine
PubChem CID127053101
Molecular FormulaC28H27ClF3N5O
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC Name2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine
SMILESCN(C)CCOc1ncc(Nc2cc(N3CCC(c4ccccc4Cl)C3)nc3cc(F)c(F)cc23)cc1F
InChIInChI=1S/C28H27ClF3N5O/c1-36(2)9-10-38-28-24(32)11-18(15-33-28)34-26-14-27(35-25-13-23(31)22(30)12-20(25)26)37-8-7-17(16-37)19-5-3-4-6-21(19)29/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,34,35)
InChIKeyAZLINZKGCNELEI-UHFFFAOYSA-N
XLogP6.38
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine (CID 127053101) is 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine is CN(C)CCOc1ncc(Nc2cc(N3CCC(c4ccccc4Cl)C3)nc3cc(F)c(F)cc23)cc1F.
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine?
The InChIKey is AZLINZKGCNELEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O/c1-36(2)9-10-38-28-24(32)11-18(15-33-28)34-26-14-27(35-25-13-23(31)22(30)12-20(25)26)37-8-7-17(16-37)19-5-3-4-6-21(19)29/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine?
2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine has a molecular weight of 542.01 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-[6-[2-(dimethylamino)ethoxy]-5-fluoro-3-pyridinyl]-6,7-difluoroquinolin-4-amine is sourced from PubChem (CID 127053101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).