ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate

C34H35F4N5O2 — CID 142488534

IUPACethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate
SMILESCC.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C32H29F4N5O2.C2H6/c1-4-18-7-6-8-19(5-2)28(18)41-29(22-9-10-23(31(42)43-3)27-21(22)11-13-37-27)24-17-40(14-12-26(24)39-41)30-25(33)15-20(16-38-30)32(34,35)36;1-2/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3;1-2H3
InChIKeyXLHYDHDNIVZPSK-UHFFFAOYSA-N
MW621.68 g/mol
LogP8.07
Rot. Bonds6

About ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate

ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate (PubChem CID 142488534) has the molecular formula C34H35F4N5O2 and a molecular weight of 621.68 g/mol. Its IUPAC name is ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate
PubChem CID142488534
Molecular FormulaC34H35F4N5O2
Molecular Weight621.68 g/mol
Exact Mass621.27
IUPAC Nameethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate
SMILESCC.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C32H29F4N5O2.C2H6/c1-4-18-7-6-8-19(5-2)28(18)41-29(22-9-10-23(31(42)43-3)27-21(22)11-13-37-27)24-17-40(14-12-26(24)39-41)30-25(33)15-20(16-38-30)32(34,35)36;1-2/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3;1-2H3
InChIKeyXLHYDHDNIVZPSK-UHFFFAOYSA-N
XLogP8.07
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate with MolForge

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Related Compounds

ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
US10550102, Example 19b
CID 118627936
ethyl 5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710528
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
CID 162670615
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 136118032
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599240
ethyl 4-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599245
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
ethyl 4-(3-fluoro-2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630086

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate?
The IUPAC name of ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate (CID 142488534) is ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate.
What is the SMILES notation for ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate?
The canonical SMILES for ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate is CC.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate?
The InChIKey is XLHYDHDNIVZPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O2.C2H6/c1-4-18-7-6-8-19(5-2)28(18)41-29(22-9-10-23(31(42)43-3)27-21(22)11-13-37-27)24-17-40(14-12-26(24)39-41)30-25(33)15-20(16-38-30)32(34,35)36;1-2/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate?
ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate has a molecular weight of 621.68 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylate is sourced from PubChem (CID 142488534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).