tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

C50H48F3N9O2 — CID 158278248

IUPACtert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
SMILESCc1cccc(-n2ncc3ccc(-c4cccc(C5CCCN5C(=O)OC(C)(C)C)n4)cc32)n1.FC(F)(F)c1cccc(-n2ncc3ccc(-c4cccc(C5CCCC5)n4)cc32)n1
InChIInChI=1S/C27H29N5O2.C23H19F3N4/c1-18-8-5-12-25(29-18)32-24-16-19(13-14-20(24)17-28-32)21-9-6-10-22(30-21)23-11-7-15-31(23)26(33)34-27(2,3)4;24-23(25,26)21-9-4-10-22(29-21)30-20-13-16(11-12-17(20)14-27-30)19-8-3-7-18(28-19)15-5-1-2-6-15/h5-6,8-10,12-14,16-17,23H,7,11,15H2,1-4H3;3-4,7-15H,1-2,5-6H2
InChIKeyGJWQOKIISXVWIE-UHFFFAOYSA-N
MW863.99 g/mol
LogP12.02
Rot. Bonds6

About tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (PubChem CID 158278248) has the molecular formula C50H48F3N9O2 and a molecular weight of 863.99 g/mol. Its IUPAC name is tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

Molecular Properties

Compound Nametert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
PubChem CID158278248
Molecular FormulaC50H48F3N9O2
Molecular Weight863.99 g/mol
Exact Mass863.39
IUPAC Nametert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
SMILESCc1cccc(-n2ncc3ccc(-c4cccc(C5CCCN5C(=O)OC(C)(C)C)n4)cc32)n1.FC(F)(F)c1cccc(-n2ncc3ccc(-c4cccc(C5CCCC5)n4)cc32)n1
InChIInChI=1S/C27H29N5O2.C23H19F3N4/c1-18-8-5-12-25(29-18)32-24-16-19(13-14-20(24)17-28-32)21-9-6-10-22(30-21)23-11-7-15-31(23)26(33)34-27(2,3)4;24-23(25,26)21-9-4-10-22(29-21)30-20-13-16(11-12-17(20)14-27-30)19-8-3-7-18(28-19)15-5-1-2-6-15/h5-6,8-10,12-14,16-17,23H,7,11,15H2,1-4H3;3-4,7-15H,1-2,5-6H2
InChIKeyGJWQOKIISXVWIE-UHFFFAOYSA-N
XLogP12.02
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.99
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole with MolForge

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Related Compounds

US10023570, Example 265
CID 124199391
US10246456, Example 98
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US10954240, Example 15
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US10023570, Example 170
CID 124199522
US10023570, Example 650
CID 124199919
US10023570, Example 514
CID 126740113
US10023570, Example 311
CID 124200031
Tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 10323750
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
4-[4-Amino-5-(2-benzyl-5-fluoro-2H-indazol-6-yl)-Pyrrolo[2,1-f][1,2,4]triazin-7-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 58529448
tert-butyl 4-{4-amino-5-[3-amino-2-(2-fluorobenzyl)-2H-indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}piperidine-1-carboxylate
CID 58529667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The IUPAC name of tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (CID 158278248) is tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.
What is the SMILES notation for tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The canonical SMILES for tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is Cc1cccc(-n2ncc3ccc(-c4cccc(C5CCCN5C(=O)OC(C)(C)C)n4)cc32)n1.FC(F)(F)c1cccc(-n2ncc3ccc(-c4cccc(C5CCCC5)n4)cc32)n1.
What is the InChIKey of tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
The InChIKey is GJWQOKIISXVWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C23H19F3N4/c1-18-8-5-12-25(29-18)32-24-16-19(13-14-20(24)17-28-32)21-9-6-10-22(30-21)23-11-7-15-31(23)26(33)34-27(2,3)4;24-23(25,26)21-9-4-10-22(29-21)30-20-13-16(11-12-17(20)14-27-30)19-8-3-7-18(28-19)15-5-1-2-6-15/h5-6,8-10,12-14,16-17,23H,7,11,15H2,1-4H3;3-4,7-15H,1-2,5-6H2.
What are the key properties of tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?
tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole has a molecular weight of 863.99 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(6-cyclopentyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is sourced from PubChem (CID 158278248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).