5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H52F2N8O8S — CID 168869762

About 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168869762) has the molecular formula C48H52F2N8O8S and a molecular weight of 939.05 g/mol. Its IUPAC name is 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168869762
• Molecular Formula: C48H52F2N8O8S
• Molecular Weight: 939.05 g/mol
• Exact Mass: 938.36
• IUPAC Name: 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5(F)CCOCC5)c5ocnc45)cc3F)CC2)C1
• InChI: InChI=1S/C48H52F2N8O8S/c1-29(2)33-6-3-4-7-34(33)37-8-5-15-57(37)31-24-47(25-31)10-16-56(17-11-47)38-22-40(66-32-20-30-9-14-51-45(30)52-26-32)35(21-36(38)49)46(59)55-67(62,63)41-23-39(58(60)61)42(44-43(41)54-28-65-44)53-27-48(50)12-18-64-19-13-48/h3-4,6-7,9,14,20-23,26,28-29,31,37,53H,5,8,10-13,15-19,24-25,27H2,1-2H3,(H,51,52)(H,55,59)/t37-/m0/s1
• InChIKey: ZGHBVATXOHTKBX-QNGWXLTQSA-N
• XLogP: 9.30
• TPSA: 198.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.05
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168869762) is 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5(F)CCOCC5)c5ocnc45)cc3F)CC2)C1.

What is the InChIKey of 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ZGHBVATXOHTKBX-QNGWXLTQSA-N. The full InChI is InChI=1S/C48H52F2N8O8S/c1-29(2)33-6-3-4-7-34(33)37-8-5-15-57(37)31-24-47(25-31)10-16-56(17-11-47)38-22-40(66-32-20-30-9-14-51-45(30)52-26-32)35(21-36(38)49)46(59)55-67(62,63)41-23-39(58(60)61)42(44-43(41)54-28-65-44)53-27-48(50)12-18-64-19-13-48/h3-4,6-7,9,14,20-23,26,28-29,31,37,53H,5,8,10-13,15-19,24-25,27H2,1-2H3,(H,51,52)(H,55,59)/t37-/m0/s1.

What are the key properties of 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 939.05 g/mol, XLogP of 9.30, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1,3-benzoxazol-4-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168869762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).