tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid

C67H54F9N15O11 — CID 157173711

About tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid

tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 157173711) has the molecular formula C67H54F9N15O11 and a molecular weight of 1416.24 g/mol. Its IUPAC name is tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid
• PubChem CID: 157173711
• Molecular Formula: C67H54F9N15O11
• Molecular Weight: 1416.24 g/mol
• Exact Mass: 1415.40
• IUPAC Name: tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid
• SMILES: COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c3n2)n(C)n1.COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)n(C(=O)OC(C)(C)C)c3n2)n(C)n1.Cn1nc(C(=O)O)cc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1
• InChI: InChI=1S/C26H24F3N5O5.C21H16F3N5O3.C20H14F3N5O3/c1-25(2,3)39-24(37)34-18(15-8-6-7-9-16(15)26(27,28)29)12-14-10-11-20(30-21(14)34)31-22(35)19-13-17(23(36)38-5)32-33(19)4;1-29-16(10-15(28-29)20(31)32-2)19(30)27-17-8-7-11-9-14(25-18(11)26-17)12-5-3-4-6-13(12)21(22,23)24;1-28-15(9-14(27-28)19(30)31)18(29)26-16-7-6-10-8-13(24-17(10)25-16)11-4-2-3-5-12(11)20(21,22)23/h6-13H,1-5H3,(H,30,31,35);3-10H,1-2H3,(H2,25,26,27,30);2-9H,1H3,(H,30,31)(H2,24,25,26,29)
• InChIKey: ANTNTTGKXFQCJQ-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 332.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1416.24
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid?

The IUPAC name of tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid (CID 157173711) is tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid?

The canonical SMILES for tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid is COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c3n2)n(C)n1.COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)n(C(=O)OC(C)(C)C)c3n2)n(C)n1.Cn1nc(C(=O)O)cc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1.

What is the InChIKey of tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid?

The InChIKey is ANTNTTGKXFQCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5.C21H16F3N5O3.C20H14F3N5O3/c1-25(2,3)39-24(37)34-18(15-8-6-7-9-16(15)26(27,28)29)12-14-10-11-20(30-21(14)34)31-22(35)19-13-17(23(36)38-5)32-33(19)4;1-29-16(10-15(28-29)20(31)32-2)19(30)27-17-8-7-11-9-14(25-18(11)26-17)12-5-3-4-6-13(12)21(22,23)24;1-28-15(9-14(27-28)19(30)31)18(29)26-16-7-6-10-8-13(24-17(10)25-16)11-4-2-3-5-12(11)20(21,22)23/h6-13H,1-5H3,(H,30,31,35);3-10H,1-2H3,(H2,25,26,27,30);2-9H,1H3,(H,30,31)(H2,24,25,26,29).

What are the key properties of tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid?

tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 1416.24 g/mol, XLogP of 13.23, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 157173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).