2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C34H39F2N5O4 — CID 157257508

IUPAC2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cc(Oc3ccnc4[nH]c(CO)cc34)ccc2CCN1C(=O)Cc1ccc(CN2CCN(CCO)CC2)c(C(F)F)c1
InChIInChI=1S/C34H39F2N5O4/c1-22-28-19-27(45-31-6-8-37-34-30(31)18-26(21-43)38-34)5-4-24(28)7-9-41(22)32(44)17-23-2-3-25(29(16-23)33(35)36)20-40-12-10-39(11-13-40)14-15-42/h2-6,8,16,18-19,22,33,42-43H,7,9-15,17,20-21H2,1H3,(H,37,38)/t22-/m0/s1
InChIKeyAXBGUHBDLYNGBT-QFIPXVFZSA-N
MW619.71 g/mol
LogP4.58
Rot. Bonds10

About 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 157257508) has the molecular formula C34H39F2N5O4 and a molecular weight of 619.71 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID157257508
Molecular FormulaC34H39F2N5O4
Molecular Weight619.71 g/mol
Exact Mass619.30
IUPAC Name2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cc(Oc3ccnc4[nH]c(CO)cc34)ccc2CCN1C(=O)Cc1ccc(CN2CCN(CCO)CC2)c(C(F)F)c1
InChIInChI=1S/C34H39F2N5O4/c1-22-28-19-27(45-31-6-8-37-34-30(31)18-26(21-43)38-34)5-4-24(28)7-9-41(22)32(44)17-23-2-3-25(29(16-23)33(35)36)20-40-12-10-39(11-13-40)14-15-42/h2-6,8,16,18-19,22,33,42-43H,7,9-15,17,20-21H2,1H3,(H,37,38)/t22-/m0/s1
InChIKeyAXBGUHBDLYNGBT-QFIPXVFZSA-N
XLogP4.58
TPSA105.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 157257508) is 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cc(Oc3ccnc4[nH]c(CO)cc34)ccc2CCN1C(=O)Cc1ccc(CN2CCN(CCO)CC2)c(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is AXBGUHBDLYNGBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H39F2N5O4/c1-22-28-19-27(45-31-6-8-37-34-30(31)18-26(21-43)38-34)5-4-24(28)7-9-41(22)32(44)17-23-2-3-25(29(16-23)33(35)36)20-40-12-10-39(11-13-40)14-15-42/h2-6,8,16,18-19,22,33,42-43H,7,9-15,17,20-21H2,1H3,(H,37,38)/t22-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 619.71 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 157257508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).