2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C36H41F2N5O4 — CID 161495826

About 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 161495826) has the molecular formula C36H41F2N5O4 and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 161495826
• Molecular Formula: C36H41F2N5O4
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.31
• IUPAC Name: 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5(O)COC5)cc34)ccc21
• InChI: InChI=1S/C36H41F2N5O4/c1-3-24-19-43(33(44)15-23-4-5-25(29(14-23)34(37)38)18-42-12-10-41(2)11-13-42)20-26-16-27(6-7-28(24)26)47-31-8-9-39-35-30(31)17-32(40-35)36(45)21-46-22-36/h4-9,14,16-17,24,34,45H,3,10-13,15,18-22H2,1-2H3,(H,39,40)/t24-/m0/s1
• InChIKey: WGENDULRGFBDRF-DEOSSOPVSA-N
• XLogP: 5.34
• TPSA: 94.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 161495826) is 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5(O)COC5)cc34)ccc21.

What is the InChIKey of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is WGENDULRGFBDRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H41F2N5O4/c1-3-24-19-43(33(44)15-23-4-5-25(29(14-23)34(37)38)18-42-12-10-41(2)11-13-42)20-26-16-27(6-7-28(24)26)47-31-8-9-39-35-30(31)17-32(40-35)36(45)21-46-22-36/h4-9,14,16-17,24,34,45H,3,10-13,15,18-22H2,1-2H3,(H,39,40)/t24-/m0/s1.

What are the key properties of 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 645.75 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[(4R)-4-ethyl-7-[[2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 161495826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).