(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid

C36H32F4N6O7 — CID 139533150

IUPAC(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H32F4N6O7/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48)/b10-9+
InChIKeyIRNFUMXGINZARO-MDZDMXLPSA-N
MW736.68 g/mol
LogP6.26
Rot. Bonds10

About (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid

(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid (PubChem CID 139533150) has the molecular formula C36H32F4N6O7 and a molecular weight of 736.68 g/mol. Its IUPAC name is (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid
PubChem CID139533150
Molecular FormulaC36H32F4N6O7
Molecular Weight736.68 g/mol
Exact Mass736.23
IUPAC Name(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H32F4N6O7/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48)/b10-9+
InChIKeyIRNFUMXGINZARO-MDZDMXLPSA-N
XLogP6.26
TPSA150.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid (CID 139533150) is (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid?
The InChIKey is IRNFUMXGINZARO-MDZDMXLPSA-N. The full InChI is InChI=1S/C36H32F4N6O7/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48)/b10-9+.
What are the key properties of (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid?
(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid has a molecular weight of 736.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).