6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide

C23H22ClF5N6O — CID 58227950

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
SMILESCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H22ClF5N6O/c1-30-18-5-2-14-16(34-18)4-3-15(24)19(14)20(36)31-12-17(35-8-6-22(25,26)7-9-35)13-10-32-21(33-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,34)(H,31,36)
InChIKeyJRRPIMRCCYRYSU-UHFFFAOYSA-N
MW528.91 g/mol
LogP4.94
Rot. Bonds6

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide (PubChem CID 58227950) has the molecular formula C23H22ClF5N6O and a molecular weight of 528.91 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
PubChem CID58227950
Molecular FormulaC23H22ClF5N6O
Molecular Weight528.91 g/mol
Exact Mass528.15
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
SMILESCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H22ClF5N6O/c1-30-18-5-2-14-16(34-18)4-3-15(24)19(14)20(36)31-12-17(35-8-6-22(25,26)7-9-35)13-10-32-21(33-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,34)(H,31,36)
InChIKeyJRRPIMRCCYRYSU-UHFFFAOYSA-N
XLogP4.94
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)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 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide (CID 58227950) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide is CNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide?
The InChIKey is JRRPIMRCCYRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF5N6O/c1-30-18-5-2-14-16(34-18)4-3-15(24)19(14)20(36)31-12-17(35-8-6-22(25,26)7-9-35)13-10-32-21(33-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,34)(H,31,36).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide has a molecular weight of 528.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).