N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H45FN6O7S — CID 155600394

About N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600394) has the molecular formula C45H45FN6O7S and a molecular weight of 832.96 g/mol. Its IUPAC name is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-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-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600394
• Molecular Formula: C45H45FN6O7S
• Molecular Weight: 832.96 g/mol
• Exact Mass: 832.31
• IUPAC Name: N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
• InChI: InChI=1S/C45H45FN6O7S/c1-29(2)36-6-3-4-7-37(36)40-8-5-21-51(40)33-12-9-30(10-13-33)31-11-15-38(42(25-31)59-34-24-32-17-20-47-43(32)48-27-34)44(53)50-60(56,57)35-14-16-39(41(26-35)52(54)55)49-28-45(46)18-22-58-23-19-45/h3-4,6-7,9-17,20,24-27,29,40,49H,5,8,18-19,21-23,28H2,1-2H3,(H,47,48)(H,50,53)/t40-/m0/s1
• InChIKey: CYTMJIUBRXAZBM-FAIXQHPJSA-N
• XLogP: 9.44
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.96
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-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-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600394) is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-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-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-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-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1.

What is the InChIKey of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CYTMJIUBRXAZBM-FAIXQHPJSA-N. The full InChI is InChI=1S/C45H45FN6O7S/c1-29(2)36-6-3-4-7-37(36)40-8-5-21-51(40)33-12-9-30(10-13-33)31-11-15-38(42(25-31)59-34-24-32-17-20-47-43(32)48-27-34)44(53)50-60(56,57)35-14-16-39(41(26-35)52(54)55)49-28-45(46)18-22-58-23-19-45/h3-4,6-7,9-17,20,24-27,29,40,49H,5,8,18-19,21-23,28H2,1-2H3,(H,47,48)(H,50,53)/t40-/m0/s1.

What are the key properties of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 832.96 g/mol, XLogP of 9.44, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).