6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C31H27F3N6O3 — CID 69435649

IUPAC6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1cnc2ccc(Oc3ccnc(-c4ncc[nH]4)c3)cc2c1
InChIInChI=1S/C31H27F3N6O3/c32-31(33,34)22-15-23(17-26(16-22)42-12-11-40-9-1-2-10-40)39-30(41)21-13-20-14-24(3-4-27(20)38-19-21)43-25-5-6-35-28(18-25)29-36-7-8-37-29/h3-8,13-19H,1-2,9-12H2,(H,36,37)(H,39,41)
InChIKeyWZXGQAAMVKMSSK-UHFFFAOYSA-N
MW588.59 g/mol
LogP6.56
Rot. Bonds9

About 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide

6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 69435649) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID69435649
Molecular FormulaC31H27F3N6O3
Molecular Weight588.59 g/mol
Exact Mass588.21
IUPAC Name6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1cnc2ccc(Oc3ccnc(-c4ncc[nH]4)c3)cc2c1
InChIInChI=1S/C31H27F3N6O3/c32-31(33,34)22-15-23(17-26(16-22)42-12-11-40-9-1-2-10-40)39-30(41)21-13-20-14-24(3-4-27(20)38-19-21)43-25-5-6-35-28(18-25)29-36-7-8-37-29/h3-8,13-19H,1-2,9-12H2,(H,36,37)(H,39,41)
InChIKeyWZXGQAAMVKMSSK-UHFFFAOYSA-N
XLogP6.56
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 69435649) is 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is O=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1cnc2ccc(Oc3ccnc(-c4ncc[nH]4)c3)cc2c1.
What is the InChIKey of 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is WZXGQAAMVKMSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c32-31(33,34)22-15-23(17-26(16-22)42-12-11-40-9-1-2-10-40)39-30(41)21-13-20-14-24(3-4-27(20)38-19-21)43-25-5-6-35-28(18-25)29-36-7-8-37-29/h3-8,13-19H,1-2,9-12H2,(H,36,37)(H,39,41).
What are the key properties of 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 588.59 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 69435649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).