tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide

C66H59F9N18O7 — CID 157059083

IUPACtert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1ncnn1C)c1cc2[nH]c(-c3cc(F)ccc3C(F)F)cc2cn1.CN(C(=O)c1ncnn1C)c1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C.Cn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H23F3N6O3.C23H21F3N6O3.C19H15F3N6O/c1-24(2,3)36-23(35)33-17-10-19(31(4)22(34)21-29-12-30-32(21)5)28-11-13(17)8-18(33)16-9-14(25)6-7-15(16)20(26)27;1-23(2,3)35-22(34)32-16-9-18(30-21(33)20-28-11-29-31(20)4)27-10-12(16)7-17(32)15-8-13(24)5-6-14(15)19(25)26;1-27(19(29)18-24-9-25-28(18)2)16-7-14-10(8-23-16)5-15(26-14)13-6-11(20)3-4-12(13)17(21)22/h6-12,20H,1-5H3;5-11,19H,1-4H3,(H,27,30,33);3-9,17,26H,1-2H3
InChIKeyABCLVLJIRJEHJY-UHFFFAOYSA-N
MW1387.30 g/mol
LogP13.62
Rot. Bonds12

About tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide

tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 157059083) has the molecular formula C66H59F9N18O7 and a molecular weight of 1387.30 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide
PubChem CID157059083
Molecular FormulaC66H59F9N18O7
Molecular Weight1387.30 g/mol
Exact Mass1386.47
IUPAC Nametert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1ncnn1C)c1cc2[nH]c(-c3cc(F)ccc3C(F)F)cc2cn1.CN(C(=O)c1ncnn1C)c1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C.Cn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H23F3N6O3.C23H21F3N6O3.C19H15F3N6O/c1-24(2,3)36-23(35)33-17-10-19(31(4)22(34)21-29-12-30-32(21)5)28-11-13(17)8-18(33)16-9-14(25)6-7-15(16)20(26)27;1-23(2,3)35-22(34)32-16-9-18(30-21(33)20-28-11-29-31(20)4)27-10-12(16)7-17(32)15-8-13(24)5-6-14(15)19(25)26;1-27(19(29)18-24-9-25-28(18)2)16-7-14-10(8-23-16)5-15(26-14)13-6-11(20)3-4-12(13)17(21)22/h6-12,20H,1-5H3;5-11,19H,1-4H3,(H,27,30,33);3-9,17,26H,1-2H3
InChIKeyABCLVLJIRJEHJY-UHFFFAOYSA-N
XLogP13.62
TPSA278.77 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.30
LogP ≤ 513.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl (1R,4R)-5-[3-fluoro-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 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-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 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-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 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-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 59177978
tert-butyl (1R,4R)-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 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 66878244
tert-butyl 5-[3,5-difluoro-4-[3-(7-fluoro-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 66878337
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(7-fluoro-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 66878338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide (CID 157059083) is tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide is CN(C(=O)c1ncnn1C)c1cc2[nH]c(-c3cc(F)ccc3C(F)F)cc2cn1.CN(C(=O)c1ncnn1C)c1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C.Cn1ncnc1C(=O)Nc1cc2c(cn1)cc(-c1cc(F)ccc1C(F)F)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ABCLVLJIRJEHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C23H21F3N6O3.C19H15F3N6O/c1-24(2,3)36-23(35)33-17-10-19(31(4)22(34)21-29-12-30-32(21)5)28-11-13(17)8-18(33)16-9-14(25)6-7-15(16)20(26)27;1-23(2,3)35-22(34)32-16-9-18(30-21(33)20-28-11-29-31(20)4)27-10-12(16)7-17(32)15-8-13(24)5-6-14(15)19(25)26;1-27(19(29)18-24-9-25-28(18)2)16-7-14-10(8-23-16)5-15(26-14)13-6-11(20)3-4-12(13)17(21)22/h6-12,20H,1-5H3;5-11,19H,1-4H3,(H,27,30,33);3-9,17,26H,1-2H3.
What are the key properties of tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?
tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1387.30 g/mol, XLogP of 13.62, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 157059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).