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

C32H29F3N6O3 — CID 58902358

IUPAC6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCc1cnc(-c2cc(Oc3ccc4ncc(C(=O)Nc5cc(OCCN6CCCC6)cc(C(F)(F)F)c5)cc4c3)ccn2)[nH]1
InChIInChI=1S/C32H29F3N6O3/c1-20-18-38-30(39-20)29-17-26(6-7-36-29)44-25-4-5-28-21(13-25)12-22(19-37-28)31(42)40-24-14-23(32(33,34)35)15-27(16-24)43-11-10-41-8-2-3-9-41/h4-7,12-19H,2-3,8-11H2,1H3,(H,38,39)(H,40,42)
InChIKeyLSWBRFZFVAIFIM-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.87
Rot. Bonds9

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

6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 58902358) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID58902358
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCc1cnc(-c2cc(Oc3ccc4ncc(C(=O)Nc5cc(OCCN6CCCC6)cc(C(F)(F)F)c5)cc4c3)ccn2)[nH]1
InChIInChI=1S/C32H29F3N6O3/c1-20-18-38-30(39-20)29-17-26(6-7-36-29)44-25-4-5-28-21(13-25)12-22(19-37-28)31(42)40-24-14-23(32(33,34)35)15-27(16-24)43-11-10-41-8-2-3-9-41/h4-7,12-19H,2-3,8-11H2,1H3,(H,38,39)(H,40,42)
InChIKeyLSWBRFZFVAIFIM-UHFFFAOYSA-N
XLogP6.87
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-methyl-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-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 58902358) is 6-[[2-(5-methyl-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-(5-methyl-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-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is Cc1cnc(-c2cc(Oc3ccc4ncc(C(=O)Nc5cc(OCCN6CCCC6)cc(C(F)(F)F)c5)cc4c3)ccn2)[nH]1.
What is the InChIKey of 6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is LSWBRFZFVAIFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-20-18-38-30(39-20)29-17-26(6-7-36-29)44-25-4-5-28-21(13-25)12-22(19-37-28)31(42)40-24-14-23(32(33,34)35)15-27(16-24)43-11-10-41-8-2-3-9-41/h4-7,12-19H,2-3,8-11H2,1H3,(H,38,39)(H,40,42).
What are the key properties of 6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 602.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 58902358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).