tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one

C53H48F4N8O8 — CID 157184382

About tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one

tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (PubChem CID 157184382) has the molecular formula C53H48F4N8O8 and a molecular weight of 1001.01 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
• PubChem CID: 157184382
• Molecular Formula: C53H48F4N8O8
• Molecular Weight: 1001.01 g/mol
• Exact Mass: 1000.35
• IUPAC Name: tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
• SMILES: COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1
• InChI: InChI=1S/C29H28F2N4O5.C24H20F2N4O3/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19;1-24(33-14-32-3,16-5-4-6-17(25)9-16)8-7-20(31)19-12-28-23-21(19)22(26)18(11-27-23)15-10-29-30(2)13-15/h7-9,12-16H,17H2,1-6H3;4-6,9-13H,14H2,1-3H3,(H,27,28)
• InChIKey: AOYGEFKLOPTCKI-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 179.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.01
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?

The IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (CID 157184382) is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.

What is the SMILES notation for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?

The canonical SMILES for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.

What is the InChIKey of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?

The InChIKey is AOYGEFKLOPTCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O5.C24H20F2N4O3/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19;1-24(33-14-32-3,16-5-4-6-17(25)9-16)8-7-20(31)19-12-28-23-21(19)22(26)18(11-27-23)15-10-29-30(2)13-15/h7-9,12-16H,17H2,1-6H3;4-6,9-13H,14H2,1-3H3,(H,27,28).

What are the key properties of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?

tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one has a molecular weight of 1001.01 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is sourced from PubChem (CID 157184382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).