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

C45H54FN7O7S — CID 155239044

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

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155239044) has the molecular formula C45H54FN7O7S and a molecular weight of 856.03 g/mol. Its IUPAC name is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155239044
• Molecular Formula: C45H54FN7O7S
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.38
• IUPAC Name: N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC2(CCC2)C1
• InChI: InChI=1S/C45H54FN7O7S/c1-31(2)4-5-33-27-44(12-3-13-44)14-10-34(33)29-51-18-20-52(21-19-51)35-6-8-38(41(25-35)60-36-24-32-11-17-47-42(32)48-28-36)43(54)50-61(57,58)37-7-9-39(40(26-37)53(55)56)49-30-45(46)15-22-59-23-16-45/h6-9,11,17,24-26,28,49H,1,3-5,10,12-16,18-23,27,29-30H2,2H3,(H,47,48)(H,50,54)
• InChIKey: AUWCEIXUEJNVSD-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155239044) is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC2(CCC2)C1.

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

The InChIKey is AUWCEIXUEJNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN7O7S/c1-31(2)4-5-33-27-44(12-3-13-44)14-10-34(33)29-51-18-20-52(21-19-51)35-6-8-38(41(25-35)60-36-24-32-11-17-47-42(32)48-28-36)43(54)50-61(57,58)37-7-9-39(40(26-37)53(55)56)49-30-45(46)15-22-59-23-16-45/h6-9,11,17,24-26,28,49H,1,3-5,10,12-16,18-23,27,29-30H2,2H3,(H,47,48)(H,50,54).

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

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 856.03 g/mol, XLogP of 8.44, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[8-(3-methylbut-3-enyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155239044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).