4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C41H41ClFN7O5S — CID 142284273

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 142284273) has the molecular formula C41H41ClFN7O5S and a molecular weight of 798.34 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 142284273
• Molecular Formula: C41H41ClFN7O5S
• Molecular Weight: 798.34 g/mol
• Exact Mass: 797.26
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CNc1ccc(S(=O)NC(=O)c2cc(F)c(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H41ClFN7O5S/c1-44-35-8-7-31(20-37(35)50(52)53)56(54)47-40(51)32-21-34(43)36(22-38(32)55-30-19-27-10-14-45-39(27)46-24-30)49-17-15-48(16-18-49)25-28-9-13-41(11-2-12-41)23-33(28)26-3-5-29(42)6-4-26/h3-8,10,14,19-22,24,44H,2,9,11-13,15-18,23,25H2,1H3,(H,45,46)(H,47,51)
• InChIKey: LGTLGBLTGXSXCP-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 145.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.34
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 142284273) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CNc1ccc(S(=O)NC(=O)c2cc(F)c(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LGTLGBLTGXSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN7O5S/c1-44-35-8-7-31(20-37(35)50(52)53)56(54)47-40(51)32-21-34(43)36(22-38(32)55-30-19-27-10-14-45-39(27)46-24-30)49-17-15-48(16-18-49)25-28-9-13-41(11-2-12-41)23-33(28)26-3-5-29(42)6-4-26/h3-8,10,14,19-22,24,44H,2,9,11-13,15-18,23,25H2,1H3,(H,45,46)(H,47,51).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 798.34 g/mol, XLogP of 8.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 142284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).