tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide

C62H61ClN12O6 — CID 160644630

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

tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide (PubChem CID 160644630) has the molecular formula C62H61ClN12O6 and a molecular weight of 1105.70 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide
• PubChem CID: 160644630
• Molecular Formula: C62H61ClN12O6
• Molecular Weight: 1105.70 g/mol
• Exact Mass: 1104.45
• IUPAC Name: tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccccc1-c1cc2ccc(Cl)nc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)nc2[nH]1.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)nc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25N5O3.C19H19ClN2O2.C19H17N5O/c1-15-8-6-7-9-17(15)19-14-16-10-11-20(27-22(30)18-12-13-25-28(18)5)26-21(16)29(19)23(31)32-24(2,3)4;1-12-7-5-6-8-14(12)15-11-13-9-10-16(20)21-17(13)22(15)18(23)24-19(2,3)4;1-12-5-3-4-6-14(12)15-11-13-7-8-17(22-18(13)21-15)23-19(25)16-9-10-20-24(16)2/h6-14H,1-5H3,(H,26,27,30);5-11H,1-4H3;3-11H,1-2H3,(H2,21,22,23,25)
• InChIKey: RJPXDPMOYVJWLP-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 210.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.70
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide (CID 160644630) is tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide is Cc1ccccc1-c1cc2ccc(Cl)nc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)nc2[nH]1.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)nc2n1C(=O)OC(C)(C)C.

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

The InChIKey is RJPXDPMOYVJWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.C19H19ClN2O2.C19H17N5O/c1-15-8-6-7-9-17(15)19-14-16-10-11-20(27-22(30)18-12-13-25-28(18)5)26-21(16)29(19)23(31)32-24(2,3)4;1-12-7-5-6-8-14(12)15-11-13-9-10-16(20)21-17(13)22(15)18(23)24-19(2,3)4;1-12-5-3-4-6-14(12)15-11-13-7-8-17(22-18(13)21-15)23-19(25)16-9-10-20-24(16)2/h6-14H,1-5H3,(H,26,27,30);5-11H,1-4H3;3-11H,1-2H3,(H2,21,22,23,25).

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

tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide has a molecular weight of 1105.70 g/mol, XLogP of 13.75, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-2-(2-methylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 160644630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).