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

C32H29F4N5O2 — CID 137352634

IUPACmethyl 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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C32H29F4N5O2/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/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3
InChIKeyJQRDNVXQYYRNDZ-UHFFFAOYSA-N
MW591.61 g/mol
LogP7.05
Rot. Bonds6

About 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

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 137352634) has the molecular formula C32H29F4N5O2 and a molecular weight of 591.61 g/mol. Its IUPAC name is 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 Namemethyl 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 CID137352634
Molecular FormulaC32H29F4N5O2
Molecular Weight591.61 g/mol
Exact Mass591.23
IUPAC Namemethyl 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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C32H29F4N5O2/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/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3
InChIKeyJQRDNVXQYYRNDZ-UHFFFAOYSA-N
XLogP7.05
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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 137352634) is 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 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 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 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 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 JQRDNVXQYYRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O2/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/h6-11,13,15-16,37H,4-5,12,14,17H2,1-3H3.
What are the key properties of 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?
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 591.61 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 137352634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).