1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C23H21ClF3N5O — CID 70168078

IUPAC1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m1/s1
InChIKeyLCHCEABMANOUFW-JOCHJYFZSA-N
MW475.90 g/mol
LogP4.33
Rot. Bonds3

About 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70168078) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID70168078
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m1/s1
InChIKeyLCHCEABMANOUFW-JOCHJYFZSA-N
XLogP4.33
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone 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 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 70168078) is 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LCHCEABMANOUFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 475.90 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70168078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).