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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

C35H32F4N6O4 — CID 139533101

IUPAC4-[[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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3Cc1oc(=O)oc1C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C35H32F4N6O4/c1-5-20-8-7-9-21(6-2)29(20)45-30(25-17-44(13-11-27(25)42-45)33-40-15-22(16-41-33)35(37,38)39)24-14-26(36)32(47-4)31-23(24)10-12-43(31)18-28-19(3)48-34(46)49-28/h7-10,12,14-16H,5-6,11,13,17-18H2,1-4H3
InChIKeyXAQJVLQINMTULG-UHFFFAOYSA-N
MW676.67 g/mol
LogP7.04
Rot. Bonds8

About 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 139533101) has the molecular formula C35H32F4N6O4 and a molecular weight of 676.67 g/mol. Its IUPAC name is 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[[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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
PubChem CID139533101
Molecular FormulaC35H32F4N6O4
Molecular Weight676.67 g/mol
Exact Mass676.24
IUPAC Name4-[[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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3Cc1oc(=O)oc1C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C35H32F4N6O4/c1-5-20-8-7-9-21(6-2)29(20)45-30(25-17-44(13-11-27(25)42-45)33-40-15-22(16-41-33)35(37,38)39)24-14-26(36)32(47-4)31-23(24)10-12-43(31)18-28-19(3)48-34(46)49-28/h7-10,12,14-16H,5-6,11,13,17-18H2,1-4H3
InChIKeyXAQJVLQINMTULG-UHFFFAOYSA-N
XLogP7.04
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.67
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 139533101) is 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3Cc1oc(=O)oc1C)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The InChIKey is XAQJVLQINMTULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4N6O4/c1-5-20-8-7-9-21(6-2)29(20)45-30(25-17-44(13-11-27(25)42-45)33-40-15-22(16-41-33)35(37,38)39)24-14-26(36)32(47-4)31-23(24)10-12-43(31)18-28-19(3)48-34(46)49-28/h7-10,12,14-16H,5-6,11,13,17-18H2,1-4H3.
What are the key properties of 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 676.67 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxyindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 139533101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).