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

C66H62F6N18O7 — CID 158244985

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

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 158244985) has the molecular formula C66H62F6N18O7 and a molecular weight of 1333.33 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 158244985
• Molecular Formula: C66H62F6N18O7
• Molecular Weight: 1333.33 g/mol
• Exact Mass: 1332.50
• IUPAC Name: tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide
• SMILES: CN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1.CN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1.Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C24H24F2N6O3.C23H22F2N6O3.C19H16F2N6O/c1-24(2,3)35-23(34)32-17(15-8-6-7-9-16(15)19(25)26)12-14-10-11-18(29-20(14)32)30(4)22(33)21-27-13-28-31(21)5;1-23(2,3)34-22(33)31-16(14-7-5-6-8-15(14)18(24)25)11-13-9-10-17(28-19(13)31)29-21(32)20-26-12-27-30(20)4;1-26(19(28)18-22-10-23-27(18)2)15-8-7-11-9-14(24-17(11)25-15)12-5-3-4-6-13(12)16(20)21/h6-13,19H,1-5H3;5-12,18H,1-4H3,(H,28,29,32);3-10,16H,1-2H3,(H,24,25)
• InChIKey: GFZWCNDHEIPQPT-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 278.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.33
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide (CID 158244985) is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide is CN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)[nH]c2n1.CN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1.Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is GFZWCNDHEIPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3.C23H22F2N6O3.C19H16F2N6O/c1-24(2,3)35-23(34)32-17(15-8-6-7-9-16(15)19(25)26)12-14-10-11-18(29-20(14)32)30(4)22(33)21-27-13-28-31(21)5;1-23(2,3)34-22(33)31-16(14-7-5-6-8-15(14)18(24)25)11-13-9-10-17(28-19(13)31)29-21(32)20-26-12-27-30(20)4;1-26(19(28)18-22-10-23-27(18)2)15-8-7-11-9-14(24-17(11)25-15)12-5-3-4-6-13(12)16(20)21/h6-13,19H,1-5H3;5-12,18H,1-4H3,(H,28,29,32);3-10,16H,1-2H3,(H,24,25).

What are the key properties of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide?

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1333.33 g/mol, XLogP of 13.21, 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)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,2-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158244985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).