ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate

C40H50F3N9O4 — CID 164900601

About ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate

ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate (PubChem CID 164900601) has the molecular formula C40H50F3N9O4 and a molecular weight of 777.89 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate
• PubChem CID: 164900601
• Molecular Formula: C40H50F3N9O4
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.39
• IUPAC Name: ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)[C@@H]1CCN(Cc2ccc(C(=O)Nc3nc4nc(-c5cnc(C6CC6)c(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)nc2)C1
• InChI: InChI=1S/C40H50F3N9O4/c1-5-56-33(53)22-50(2)28-12-15-52(21-28)20-25-8-11-30(44-18-25)37(54)49-38-47-35-32(51(3)23-39(24-55-4)13-6-7-14-39)17-31(46-36(35)48-38)27-16-29(40(41,42)43)34(45-19-27)26-9-10-26/h8,11,16-19,26,28H,5-7,9-10,12-15,20-24H2,1-4H3,(H2,46,47,48,49,54)/t28-/m1/s1
• InChIKey: AERUOFLJMNKPME-MUUNZHRXSA-N
• XLogP: 6.28
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate (CID 164900601) is ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate.

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

The canonical SMILES for ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate is CCOC(=O)CN(C)[C@@H]1CCN(Cc2ccc(C(=O)Nc3nc4nc(-c5cnc(C6CC6)c(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)nc2)C1.

What is the InChIKey of ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate?

The InChIKey is AERUOFLJMNKPME-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H50F3N9O4/c1-5-56-33(53)22-50(2)28-12-15-52(21-28)20-25-8-11-30(44-18-25)37(54)49-38-47-35-32(51(3)23-39(24-55-4)13-6-7-14-39)17-31(46-36(35)48-38)27-16-29(40(41,42)43)34(45-19-27)26-9-10-26/h8,11,16-19,26,28H,5-7,9-10,12-15,20-24H2,1-4H3,(H2,46,47,48,49,54)/t28-/m1/s1.

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

ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate has a molecular weight of 777.89 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3R)-1-[[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]methyl]pyrrolidin-3-yl]-methylamino]acetate is sourced from PubChem (CID 164900601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).