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

C25H24ClF5N6O — CID 58227894

IUPAC6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NC3CC3)ccc12
InChIInChI=1S/C25H24ClF5N6O/c26-17-4-5-18-16(3-6-20(36-18)35-15-1-2-15)21(17)22(38)32-13-19(37-9-7-24(27,28)8-10-37)14-11-33-23(34-12-14)25(29,30)31/h3-6,11-12,15,19H,1-2,7-10,13H2,(H,32,38)(H,35,36)
InChIKeyHPNQPSRVCXDZBE-UHFFFAOYSA-N
MW554.95 g/mol
LogP5.47
Rot. Bonds7

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

6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227894) has the molecular formula C25H24ClF5N6O and a molecular weight of 554.95 g/mol. Its IUPAC name is 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227894
Molecular FormulaC25H24ClF5N6O
Molecular Weight554.95 g/mol
Exact Mass554.16
IUPAC Name6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NC3CC3)ccc12
InChIInChI=1S/C25H24ClF5N6O/c26-17-4-5-18-16(3-6-20(36-18)35-15-1-2-15)21(17)22(38)32-13-19(37-9-7-24(27,28)8-10-37)14-11-33-23(34-12-14)25(29,30)31/h3-6,11-12,15,19H,1-2,7-10,13H2,(H,32,38)(H,35,36)
InChIKeyHPNQPSRVCXDZBE-UHFFFAOYSA-N
XLogP5.47
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-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 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227894) is 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NC3CC3)ccc12.
What is the InChIKey of 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is HPNQPSRVCXDZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF5N6O/c26-17-4-5-18-16(3-6-20(36-18)35-15-1-2-15)21(17)22(38)32-13-19(37-9-7-24(27,28)8-10-37)14-11-33-23(34-12-14)25(29,30)31/h3-6,11-12,15,19H,1-2,7-10,13H2,(H,32,38)(H,35,36).
What are the key properties of 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 554.95 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).