3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride

C26H26Cl2F3N7O2 — CID 170961066

IUPAC3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4c3N(C3CCNC3)CCC4)ncnn2c1
InChIInChI=1S/C26H25ClF3N7O2.ClH/c27-18-9-17-2-1-6-35(19-3-5-31-11-19)24(17)20(10-18)23-21-8-16(13-37(21)33-15-32-23)12-36-22(38)4-7-34(25(36)39)14-26(28,29)30;/h4,7-10,13,15,19,31H,1-3,5-6,11-12,14H2;1H
InChIKeyRSAJPQYYGYBUOY-UHFFFAOYSA-N
MW596.44 g/mol
LogP3.52
Rot. Bonds5

About 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride

3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride (PubChem CID 170961066) has the molecular formula C26H26Cl2F3N7O2 and a molecular weight of 596.44 g/mol. Its IUPAC name is 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
PubChem CID170961066
Molecular FormulaC26H26Cl2F3N7O2
Molecular Weight596.44 g/mol
Exact Mass595.15
IUPAC Name3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4c3N(C3CCNC3)CCC4)ncnn2c1
InChIInChI=1S/C26H25ClF3N7O2.ClH/c27-18-9-17-2-1-6-35(19-3-5-31-11-19)24(17)20(10-18)23-21-8-16(13-37(21)33-15-32-23)12-36-22(38)4-7-34(25(36)39)14-26(28,29)30;/h4,7-10,13,15,19,31H,1-3,5-6,11-12,14H2;1H
InChIKeyRSAJPQYYGYBUOY-UHFFFAOYSA-N
XLogP3.52
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride 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 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride (CID 170961066) is 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride is Cl.O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4c3N(C3CCNC3)CCC4)ncnn2c1.
What is the InChIKey of 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
The InChIKey is RSAJPQYYGYBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O2.ClH/c27-18-9-17-2-1-6-35(19-3-5-31-11-19)24(17)20(10-18)23-21-8-16(13-37(21)33-15-32-23)12-36-22(38)4-7-34(25(36)39)14-26(28,29)30;/h4,7-10,13,15,19,31H,1-3,5-6,11-12,14H2;1H.
What are the key properties of 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride has a molecular weight of 596.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 170961066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).