N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C22H17F5N4O3 — CID 118273994

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NCC(=O)N1CCC(F)(F)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C22H17F5N4O3/c23-21(24)7-8-31(12-21)19(32)11-29-20(33)17-4-1-13-9-15(3-5-16(13)30-17)34-18-6-2-14(10-28-18)22(25,26)27/h1-6,9-10H,7-8,11-12H2,(H,29,33)
InChIKeyGTFAMXXYQGZHQC-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.04
Rot. Bonds5

About N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273994) has the molecular formula C22H17F5N4O3 and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273994
Molecular FormulaC22H17F5N4O3
Molecular Weight480.39 g/mol
Exact Mass480.12
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NCC(=O)N1CCC(F)(F)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C22H17F5N4O3/c23-21(24)7-8-31(12-21)19(32)11-29-20(33)17-4-1-13-9-15(3-5-16(13)30-17)34-18-6-2-14(10-28-18)22(25,26)27/h1-6,9-10H,7-8,11-12H2,(H,29,33)
InChIKeyGTFAMXXYQGZHQC-UHFFFAOYSA-N
XLogP4.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273994) is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is O=C(NCC(=O)N1CCC(F)(F)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is GTFAMXXYQGZHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3/c23-21(24)7-8-31(12-21)19(32)11-29-20(33)17-4-1-13-9-15(3-5-16(13)30-17)34-18-6-2-14(10-28-18)22(25,26)27/h1-6,9-10H,7-8,11-12H2,(H,29,33).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 480.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).