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

C32H31F3N6O3 — CID 58902450

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

6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 58902450) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
• PubChem CID: 58902450
• Molecular Formula: C32H31F3N6O3
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide
• SMILES: CC1CN=C(c2cc(Oc3ccc4ncc(C(=O)Nc5cc(OCCN6CCCC6)cc(C(F)(F)F)c5)cc4c3)ccn2)N1
• InChI: InChI=1S/C32H31F3N6O3/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/h4-7,12-17,19-20H,2-3,8-11,18H2,1H3,(H,38,39)(H,40,42)
• InChIKey: SMGITBJFOPBYPG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 100.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-methyl-4,5-dihydro-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-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 58902450) is 6-[[2-(5-methyl-4,5-dihydro-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-4,5-dihydro-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-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is CC1CN=C(c2cc(Oc3ccc4ncc(C(=O)Nc5cc(OCCN6CCCC6)cc(C(F)(F)F)c5)cc4c3)ccn2)N1.

What is the InChIKey of 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?

The InChIKey is SMGITBJFOPBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/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/h4-7,12-17,19-20H,2-3,8-11,18H2,1H3,(H,38,39)(H,40,42).

What are the key properties of 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide?

6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 58902450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).