1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C34H37F3N6O2 — CID 158090965

IUPAC1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CC5)cc34)cnc21
InChIInChI=1S/C34H37F3N6O2/c1-21-18-43(31(44)14-22-3-4-24(28(13-22)34(35,36)37)19-42-11-9-41(2)10-12-42)20-25-15-26(17-39-32(21)25)45-30-7-8-38-33-27(30)16-29(40-33)23-5-6-23/h3-4,7-8,13,15-17,21,23H,5-6,9-12,14,18-20H2,1-2H3,(H,38,40)/t21-/m0/s1
InChIKeyFOCASRQIRUHHJK-NRFANRHFSA-N
MW618.70 g/mol
LogP6.08
Rot. Bonds7

About 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158090965) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158090965
Molecular FormulaC34H37F3N6O2
Molecular Weight618.70 g/mol
Exact Mass618.29
IUPAC Name1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CC5)cc34)cnc21
InChIInChI=1S/C34H37F3N6O2/c1-21-18-43(31(44)14-22-3-4-24(28(13-22)34(35,36)37)19-42-11-9-41(2)10-12-42)20-25-15-26(17-39-32(21)25)45-30-7-8-38-33-27(30)16-29(40-33)23-5-6-23/h3-4,7-8,13,15-17,21,23H,5-6,9-12,14,18-20H2,1-2H3,(H,38,40)/t21-/m0/s1
InChIKeyFOCASRQIRUHHJK-NRFANRHFSA-N
XLogP6.08
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(8S)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 161265199
1-[(8R)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159534557
1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 159217748
1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]propan-1-one
CID 158831898
1-[(8S)-3-[[5-fluoro-2-(3-hydroxyoxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 161271358
(8R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178581
1-[3-[(2-amino-5-fluoro-4-pyridinyl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159771997
8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(oxolan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178063
(8S)-3-[(2-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178077
(8R)-N-[4-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178285
4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
CID 161325988
(8S)-8-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178294

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158090965) is 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is C[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C5CC5)cc34)cnc21.
What is the InChIKey of 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FOCASRQIRUHHJK-NRFANRHFSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-21-18-43(31(44)14-22-3-4-24(28(13-22)34(35,36)37)19-42-11-9-41(2)10-12-42)20-25-15-26(17-39-32(21)25)45-30-7-8-38-33-27(30)16-29(40-33)23-5-6-23/h3-4,7-8,13,15-17,21,23H,5-6,9-12,14,18-20H2,1-2H3,(H,38,40)/t21-/m0/s1.
What are the key properties of 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 618.70 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-3-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158090965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).