1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

C32H35F3N6O3 — CID 158743765

IUPAC1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C32H35F3N6O3/c1-2-21-17-41(29(43)12-20-3-4-22(27(11-20)32(33,34)35)16-40-9-7-36-8-10-40)18-23-13-25(15-38-30(21)23)44-28-5-6-37-31-26(28)14-24(19-42)39-31/h3-6,11,13-15,21,36,42H,2,7-10,12,16-19H2,1H3,(H,37,39)/t21-/m0/s1
InChIKeyIMPZBZYUQYWGFV-NRFANRHFSA-N
MW608.67 g/mol
LogP4.74
Rot. Bonds8

About 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158743765) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158743765
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Name1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21
InChIInChI=1S/C32H35F3N6O3/c1-2-21-17-41(29(43)12-20-3-4-22(27(11-20)32(33,34)35)16-40-9-7-36-8-10-40)18-23-13-25(15-38-30(21)23)44-28-5-6-37-31-26(28)14-24(19-42)39-31/h3-6,11,13-15,21,36,42H,2,7-10,12,16-19H2,1H3,(H,37,39)/t21-/m0/s1
InChIKeyIMPZBZYUQYWGFV-NRFANRHFSA-N
XLogP4.74
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (CID 158743765) is 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(CO)cc34)cnc21.
What is the InChIKey of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IMPZBZYUQYWGFV-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-2-21-17-41(29(43)12-20-3-4-22(27(11-20)32(33,34)35)16-40-9-7-36-8-10-40)18-23-13-25(15-38-30(21)23)44-28-5-6-37-31-26(28)14-24(19-42)39-31/h3-6,11,13-15,21,36,42H,2,7-10,12,16-19H2,1H3,(H,37,39)/t21-/m0/s1.
What are the key properties of 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?
1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 608.67 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-ethyl-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158743765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).