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

C65H55ClF9N13O9 — CID 161431002

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

tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide (PubChem CID 161431002) has the molecular formula C65H55ClF9N13O9 and a molecular weight of 1368.67 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide
• PubChem CID: 161431002
• Molecular Formula: C65H55ClF9N13O9
• Molecular Weight: 1368.67 g/mol
• Exact Mass: 1367.38
• IUPAC Name: tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccccc2C(F)(F)F)cc2ccc(Cl)nc21.COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)n(C(=O)OC(C)(C)C)c3n2)n(C)n1.Cn1nc(C(N)=O)cc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1
• InChI: InChI=1S/C26H24F3N5O5.C20H15F3N6O2.C19H16ClF3N2O2/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;1-29-15(9-14(28-29)17(24)30)19(31)27-16-7-6-10-8-13(25-18(10)26-16)11-4-2-3-5-12(11)20(21,22)23;1-18(2,3)27-17(26)25-14(10-11-8-9-15(20)24-16(11)25)12-6-4-5-7-13(12)19(21,22)23/h6-13H,1-5H3,(H,30,31,35);2-9H,1H3,(H2,24,30)(H2,25,26,27,31);4-10H,1-3H3
• InChIKey: VXZVEELJKVRKCJ-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 280.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.67
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide (CID 161431002) is tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide.

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

The canonical SMILES for tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide is CC(C)(C)OC(=O)n1c(-c2ccccc2C(F)(F)F)cc2ccc(Cl)nc21.COC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)n(C(=O)OC(C)(C)C)c3n2)n(C)n1.Cn1nc(C(N)=O)cc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c2n1.

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

The InChIKey is VXZVEELJKVRKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5.C20H15F3N6O2.C19H16ClF3N2O2/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;1-29-15(9-14(28-29)17(24)30)19(31)27-16-7-6-10-8-13(25-18(10)26-16)11-4-2-3-5-12(11)20(21,22)23;1-18(2,3)27-17(26)25-14(10-11-8-9-15(20)24-16(11)25)12-6-4-5-7-13(12)19(21,22)23/h6-13H,1-5H3,(H,30,31,35);2-9H,1H3,(H2,24,30)(H2,25,26,27,31);4-10H,1-3H3.

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

tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide has a molecular weight of 1368.67 g/mol, XLogP of 14.77, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-methyl-5-N-[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 161431002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).