(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C60H59N11O4S — CID 157492390

About (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 157492390) has the molecular formula C60H59N11O4S and a molecular weight of 1030.27 g/mol. Its IUPAC name is (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• PubChem CID: 157492390
• Molecular Formula: C60H59N11O4S
• Molecular Weight: 1030.27 g/mol
• Exact Mass: 1029.45
• IUPAC Name: (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• SMILES: CC(C)CNc1ccc(Cc2c[nH]c3ncccc23)cn1.COc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(/C=C/C(=O)O)c3)c12
• InChI: InChI=1S/C25H24N4O3.C18H15N3OS.C17H20N4/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31;1-22-16-3-2-12(9-20-16)8-14-10-21-18-17(14)15(4-6-19-18)13-5-7-23-11-13;1-12(2)9-19-16-6-5-13(10-20-16)8-14-11-21-17-15(14)4-3-7-18-17/h5-14H,1-4H3,(H,26,27)(H,30,31);2-7,9-11H,8H2,1H3,(H,19,21);3-7,10-12H,8-9H2,1-2H3,(H,18,21)(H,19,20)/b9-8+
• InChIKey: BXKXSUUCMNTADE-YEUQMBKVSA-N
• XLogP: 12.49
• TPSA: 205.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.27
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The IUPAC name of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 157492390) is (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

What is the SMILES notation for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The canonical SMILES for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is CC(C)CNc1ccc(Cc2c[nH]c3ncccc23)cn1.COc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(/C=C/C(=O)O)c3)c12.

What is the InChIKey of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The InChIKey is BXKXSUUCMNTADE-YEUQMBKVSA-N. The full InChI is InChI=1S/C25H24N4O3.C18H15N3OS.C17H20N4/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31;1-22-16-3-2-12(9-20-16)8-14-10-21-18-17(14)15(4-6-19-18)13-5-7-23-11-13;1-12(2)9-19-16-6-5-13(10-20-16)8-14-11-21-17-15(14)4-3-7-18-17/h5-14H,1-4H3,(H,26,27)(H,30,31);2-7,9-11H,8H2,1H3,(H,19,21);3-7,10-12H,8-9H2,1-2H3,(H,18,21)(H,19,20)/b9-8+;;.

What are the key properties of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 1030.27 g/mol, XLogP of 12.49, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 157492390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).