(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one

C35H42F3N9O2 — CID 158663592

IUPAC(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one
SMILESCCN1CCN(C/C(C)=C(/C=C(\C)CC(=O)N2Cc3cc(Oc4ccnc5nc(-c6cnn(C)c6)[nH]c45)cnc3C(C)C2)C(F)(F)F)CC1
InChIInChI=1S/C35H42F3N9O2/c1-6-45-9-11-46(12-10-45)18-23(3)28(35(36,37)38)13-22(2)14-30(48)47-19-24(4)31-25(21-47)15-27(17-40-31)49-29-7-8-39-34-32(29)42-33(43-34)26-16-41-44(5)20-26/h7-8,13,15-17,20,24H,6,9-12,14,18-19,21H2,1-5H3,(H,39,42,43)/b22-13+,28-23-
InChIKeyIDBHZTAQMGIFPC-GSVAUOJLSA-N
MW677.78 g/mol
LogP5.84
Rot. Bonds9

About (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one

(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one (PubChem CID 158663592) has the molecular formula C35H42F3N9O2 and a molecular weight of 677.78 g/mol. Its IUPAC name is (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one
PubChem CID158663592
Molecular FormulaC35H42F3N9O2
Molecular Weight677.78 g/mol
Exact Mass677.34
IUPAC Name(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one
SMILESCCN1CCN(C/C(C)=C(/C=C(\C)CC(=O)N2Cc3cc(Oc4ccnc5nc(-c6cnn(C)c6)[nH]c45)cnc3C(C)C2)C(F)(F)F)CC1
InChIInChI=1S/C35H42F3N9O2/c1-6-45-9-11-46(12-10-45)18-23(3)28(35(36,37)38)13-22(2)14-30(48)47-19-24(4)31-25(21-47)15-27(17-40-31)49-29-7-8-39-34-32(29)42-33(43-34)26-16-41-44(5)20-26/h7-8,13,15-17,20,24H,6,9-12,14,18-19,21H2,1-5H3,(H,39,42,43)/b22-13+,28-23-
InChIKeyIDBHZTAQMGIFPC-GSVAUOJLSA-N
XLogP5.84
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one with MolForge

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Related Compounds

N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
US10544143, Example 577
CID 138686612
US10544143, Example 583
CID 138686727
US10544143, Example 524
CID 138687072
US9914731, Ex. No. 90
CID 118203899
US10894784, Example 52.01
CID 129245227
US10894784, Example 53.01
CID 129245563
[(3S,4S)-1-(7-methoxy-1,5-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276028
N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455471
3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137038732
2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine
CID 137042007

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one?
The IUPAC name of (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one (CID 158663592) is (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one.
What is the SMILES notation for (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one?
The canonical SMILES for (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one is CCN1CCN(C/C(C)=C(/C=C(\C)CC(=O)N2Cc3cc(Oc4ccnc5nc(-c6cnn(C)c6)[nH]c45)cnc3C(C)C2)C(F)(F)F)CC1.
What is the InChIKey of (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one?
The InChIKey is IDBHZTAQMGIFPC-GSVAUOJLSA-N. The full InChI is InChI=1S/C35H42F3N9O2/c1-6-45-9-11-46(12-10-45)18-23(3)28(35(36,37)38)13-22(2)14-30(48)47-19-24(4)31-25(21-47)15-27(17-40-31)49-29-7-8-39-34-32(29)42-33(43-34)26-16-41-44(5)20-26/h7-8,13,15-17,20,24H,6,9-12,14,18-19,21H2,1-5H3,(H,39,42,43)/b22-13+,28-23-.
What are the key properties of (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one?
(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one has a molecular weight of 677.78 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one is sourced from PubChem (CID 158663592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).