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

C33H37F3N6O3 — CID 161340761

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]c(CO)cc56)cnc4[C@@H](C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H37F3N6O3/c1-3-40-8-10-41(11-9-40)18-23-5-4-22(12-28(23)33(34,35)36)13-30(44)42-17-21(2)31-24(19-42)14-26(16-38-31)45-29-6-7-37-32-27(29)15-25(20-43)39-32/h4-7,12,14-16,21,43H,3,8-11,13,17-20H2,1-2H3,(H,37,39)/t21-/m0/s1
InChIKeyVMQBISIXZULDNE-NRFANRHFSA-N
MW622.69 g/mol
LogP5.09
Rot. Bonds8

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 161340761) has the molecular formula C33H37F3N6O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID161340761
Molecular FormulaC33H37F3N6O3
Molecular Weight622.69 g/mol
Exact Mass622.29
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]c(CO)cc56)cnc4[C@@H](C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H37F3N6O3/c1-3-40-8-10-41(11-9-40)18-23-5-4-22(12-28(23)33(34,35)36)13-30(44)42-17-21(2)31-24(19-42)14-26(16-38-31)45-29-6-7-37-32-27(29)15-25(20-43)39-32/h4-7,12,14-16,21,43H,3,8-11,13,17-20H2,1-2H3,(H,37,39)/t21-/m0/s1
InChIKeyVMQBISIXZULDNE-NRFANRHFSA-N
XLogP5.09
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 161340761) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc6[nH]c(CO)cc56)cnc4[C@@H](C)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is VMQBISIXZULDNE-NRFANRHFSA-N. The full InChI is InChI=1S/C33H37F3N6O3/c1-3-40-8-10-41(11-9-40)18-23-5-4-22(12-28(23)33(34,35)36)13-30(44)42-17-21(2)31-24(19-42)14-26(16-38-31)45-29-6-7-37-32-27(29)15-25(20-43)39-32/h4-7,12,14-16,21,43H,3,8-11,13,17-20H2,1-2H3,(H,37,39)/t21-/m0/s1.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 622.69 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(8S)-3-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 161340761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).