2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C28H31ClF3N7O3 — CID 58228232

IUPAC2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC(=O)N(C)C1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C28H31ClF3N7O3/c1-17(40)37(2)19-7-8-39(16-19)24-6-3-20-22(36-24)5-4-21(29)25(20)26(41)33-15-23(38-9-11-42-12-10-38)18-13-34-27(35-14-18)28(30,31)32/h3-6,13-14,19,23H,7-12,15-16H2,1-2H3,(H,33,41)
InChIKeyJMNVORUCXMCFIW-UHFFFAOYSA-N
MW606.05 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228232) has the molecular formula C28H31ClF3N7O3 and a molecular weight of 606.05 g/mol. Its IUPAC name is 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228232
Molecular FormulaC28H31ClF3N7O3
Molecular Weight606.05 g/mol
Exact Mass605.21
IUPAC Name2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC(=O)N(C)C1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C28H31ClF3N7O3/c1-17(40)37(2)19-7-8-39(16-19)24-6-3-20-22(36-24)5-4-21(29)25(20)26(41)33-15-23(38-9-11-42-12-10-38)18-13-34-27(35-14-18)28(30,31)32/h3-6,13-14,19,23H,7-12,15-16H2,1-2H3,(H,33,41)
InChIKeyJMNVORUCXMCFIW-UHFFFAOYSA-N
XLogP3.56
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide 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-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228232) is 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CC(=O)N(C)C1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)C1.
What is the InChIKey of 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is JMNVORUCXMCFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O3/c1-17(40)37(2)19-7-8-39(16-19)24-6-3-20-22(36-24)5-4-21(29)25(20)26(41)33-15-23(38-9-11-42-12-10-38)18-13-34-27(35-14-18)28(30,31)32/h3-6,13-14,19,23H,7-12,15-16H2,1-2H3,(H,33,41).
What are the key properties of 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 606.05 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).