6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide

C27H24ClF3N6O3 — CID 58228362

IUPAC6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(OCc3cccnc3)ccc12
InChIInChI=1S/C27H24ClF3N6O3/c28-20-4-5-21-19(3-6-23(36-21)40-16-17-2-1-7-32-12-17)24(20)25(38)33-15-22(37-8-10-39-11-9-37)18-13-34-26(35-14-18)27(29,30)31/h1-7,12-14,22H,8-11,15-16H2,(H,33,38)
InChIKeyNWBXLDCYXIZJFE-UHFFFAOYSA-N
MW572.98 g/mol
LogP4.47
Rot. Bonds8

About 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide (PubChem CID 58228362) has the molecular formula C27H24ClF3N6O3 and a molecular weight of 572.98 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide
PubChem CID58228362
Molecular FormulaC27H24ClF3N6O3
Molecular Weight572.98 g/mol
Exact Mass572.16
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(OCc3cccnc3)ccc12
InChIInChI=1S/C27H24ClF3N6O3/c28-20-4-5-21-19(3-6-23(36-21)40-16-17-2-1-7-32-12-17)24(20)25(38)33-15-22(37-8-10-39-11-9-37)18-13-34-26(35-14-18)27(29,30)31/h1-7,12-14,22H,8-11,15-16H2,(H,33,38)
InChIKeyNWBXLDCYXIZJFE-UHFFFAOYSA-N
XLogP4.47
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide (CID 58228362) is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(OCc3cccnc3)ccc12.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide?
The InChIKey is NWBXLDCYXIZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3/c28-20-4-5-21-19(3-6-23(36-21)40-16-17-2-1-7-32-12-17)24(20)25(38)33-15-22(37-8-10-39-11-9-37)18-13-34-26(35-14-18)27(29,30)31/h1-7,12-14,22H,8-11,15-16H2,(H,33,38).
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide has a molecular weight of 572.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethoxy)quinoline-5-carboxamide is sourced from PubChem (CID 58228362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).