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

C35H41F2N5O4 — CID 159299398

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

2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159299398) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 159299398
• Molecular Formula: C35H41F2N5O4
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.31
• IUPAC Name: 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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(CCO)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)ccc21
• InChI: InChI=1S/C35H41F2N5O4/c1-2-24-20-42(21-26-17-28(5-6-29(24)26)46-32-7-8-38-35-31(32)18-27(22-44)39-35)33(45)16-23-3-4-25(30(15-23)34(36)37)19-41-11-9-40(10-12-41)13-14-43/h3-8,15,17-18,24,34,43-44H,2,9-14,16,19-22H2,1H3,(H,38,39)/t24-/m1/s1
• InChIKey: LBDFFTIUMFZFRL-XMMPIXPASA-N
• XLogP: 4.97
• TPSA: 105.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159299398) is 2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-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(CCO)CC3)c(C(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)ccc21.

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

The InChIKey is LBDFFTIUMFZFRL-XMMPIXPASA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-2-24-20-42(21-26-17-28(5-6-29(24)26)46-32-7-8-38-35-31(32)18-27(22-44)39-35)33(45)16-23-3-4-25(30(15-23)34(36)37)19-41-11-9-40(10-12-41)13-14-43/h3-8,15,17-18,24,34,43-44H,2,9-14,16,19-22H2,1H3,(H,38,39)/t24-/m1/s1.

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

2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 633.74 g/mol, XLogP of 4.97, 11 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-[(4S)-4-ethyl-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).