ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate

C36H44F3N7O5 — CID 164900580

About ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate

ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate (PubChem CID 164900580) has the molecular formula C36H44F3N7O5 and a molecular weight of 711.79 g/mol. Its IUPAC name is ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate
• PubChem CID: 164900580
• Molecular Formula: C36H44F3N7O5
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.34
• IUPAC Name: ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate
• SMILES: CCOCC1(CN(C)c2cc(-c3cc(OCC)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)OCC)cn4)[nH]c23)CCCC1
• InChI: InChI=1S/C36H44F3N7O5/c1-5-49-22-35(15-8-9-16-35)21-46(4)27-19-26(24-17-28(36(37,38)39)42-29(18-24)50-6-2)41-32-31(27)43-34(44-32)45-33(48)25-14-13-23(20-40-25)11-10-12-30(47)51-7-3/h13-14,17-20H,5-12,15-16,21-22H2,1-4H3,(H2,41,43,44,45,48)
• InChIKey: GCLVVKRSAOIWLP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate?

The IUPAC name of ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate (CID 164900580) is ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate.

What is the SMILES notation for ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate?

The canonical SMILES for ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate is CCOCC1(CN(C)c2cc(-c3cc(OCC)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)OCC)cn4)[nH]c23)CCCC1.

What is the InChIKey of ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate?

The InChIKey is GCLVVKRSAOIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O5/c1-5-49-22-35(15-8-9-16-35)21-46(4)27-19-26(24-17-28(36(37,38)39)42-29(18-24)50-6-2)41-32-31(27)43-34(44-32)45-33(48)25-14-13-23(20-40-25)11-10-12-30(47)51-7-3/h13-14,17-20H,5-12,15-16,21-22H2,1-4H3,(H2,41,43,44,45,48).

What are the key properties of ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate?

ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate has a molecular weight of 711.79 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoate is sourced from PubChem (CID 164900580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).