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

C24H24ClF5N6O2 — CID 58228418

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12
InChIInChI=1S/C24H24ClF5N6O2/c25-16-2-3-17-15(1-4-19(35-17)31-7-10-37)20(16)21(38)32-13-18(36-8-5-23(26,27)6-9-36)14-11-33-22(34-12-14)24(28,29)30/h1-4,11-12,18,37H,5-10,13H2,(H,31,35)(H,32,38)
InChIKeyQCHUAVNUYAODQC-UHFFFAOYSA-N
MW558.94 g/mol
LogP4.30
Rot. Bonds8

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide (PubChem CID 58228418) has the molecular formula C24H24ClF5N6O2 and a molecular weight of 558.94 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
PubChem CID58228418
Molecular FormulaC24H24ClF5N6O2
Molecular Weight558.94 g/mol
Exact Mass558.16
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12
InChIInChI=1S/C24H24ClF5N6O2/c25-16-2-3-17-15(1-4-19(35-17)31-7-10-37)20(16)21(38)32-13-18(36-8-5-23(26,27)6-9-36)14-11-33-22(34-12-14)24(28,29)30/h1-4,11-12,18,37H,5-10,13H2,(H,31,35)(H,32,38)
InChIKeyQCHUAVNUYAODQC-UHFFFAOYSA-N
XLogP4.30
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.94
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(2-hydroxyethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide (CID 58228418) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)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-(2-hydroxyethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
The InChIKey is QCHUAVNUYAODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF5N6O2/c25-16-2-3-17-15(1-4-19(35-17)31-7-10-37)20(16)21(38)32-13-18(36-8-5-23(26,27)6-9-36)14-11-33-22(34-12-14)24(28,29)30/h1-4,11-12,18,37H,5-10,13H2,(H,31,35)(H,32,38).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide has a molecular weight of 558.94 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-hydroxyethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58228418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).