3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole — IUPAC name, SMILES, InChIKey & properties

Name: 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159323587) has the molecular formula C66H64BBrCl2F8N10O2 and a molecular weight of 1342.91 g/mol. Its IUPAC name is 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name	3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID	159323587
Molecular Formula	C66H64BBrCl2F8N10O2
Molecular Weight	1342.91 g/mol
Exact Mass	1340.37
IUPAC Name	3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILES	CC1(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1Cl)CC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChI	InChI=1S/C30H26ClF4N5.C22H21BrClF3N4.C14H17BFNO2/c1-3-17-6-5-7-18(4-2)27(17)40-28(21-8-9-24(32)26-20(21)10-12-36-26)22-16-39(13-11-25(22)38-40)29-23(31)14-19(15-37-29)30(33,34)35;1-3-13-6-5-7-14(4-2)19(13)31-20(23)16-12-30(9-8-18(16)29-31)21-17(24)10-15(11-28-21)22(25,26)27;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12/h5-10,12,14-15,36H,3-4,11,13,16H2,1-2H3;5-7,10-11H,3-4,8-9,12H2,1-2H3;5-8,17H,1-4H3
InChIKey	LEBPVGNEAXXSBA-UHFFFAOYSA-N
XLogP	16.91
TPSA	117.94 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.91
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The IUPAC name of 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159323587) is 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

What is the SMILES notation for 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The canonical SMILES for 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2ccc(F)c3[nH]ccc23)OC1(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1Cl)CC2.CCc1cccc(CC)c1-n1nc2c(c1Br)CN(c1ncc(C(F)(F)F)cc1Cl)CC2.

What is the InChIKey of 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The InChIKey is LEBPVGNEAXXSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N5.C22H21BrClF3N4.C14H17BFNO2/c1-3-17-6-5-7-18(4-2)27(17)40-28(21-8-9-24(32)26-20(21)10-12-36-26)22-16-39(13-11-25(22)38-40)29-23(31)14-19(15-37-29)30(33,34)35;1-3-13-6-5-7-14(4-2)19(13)31-20(23)16-12-30(9-8-18(16)29-31)21-17(24)10-15(11-28-21)22(25,26)27;1-13(2)14(3,4)19-15(18-13)10-5-6-11(16)12-9(10)7-8-17-12/h5-10,12,14-15,36H,3-4,11,13,16H2,1-2H3;5-7,10-11H,3-4,8-9,12H2,1-2H3;5-8,17H,1-4H3.

What are the key properties of 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

Where does this data come from?

All data for 3-bromo-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159323587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).