3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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

C45H47F2N7O7S — CID 163272577

About 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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

3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 163272577) has the molecular formula C45H47F2N7O7S and a molecular weight of 867.98 g/mol. Its IUPAC name is 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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: 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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: 163272577
• Molecular Formula: C45H47F2N7O7S
• Molecular Weight: 867.98 g/mol
• Exact Mass: 867.32
• IUPAC Name: 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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(c3c(F)cc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC4(CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1
• InChI: InChI=1S/C45H47F2N7O7S/c1-26(2)31-6-3-4-7-32(31)35-8-5-15-53(35)28-22-44(23-28)12-16-52(17-13-44)40-34(46)21-33(41(38(40)47)61-29-18-27-9-14-48-42(27)49-24-29)43(55)51-62(58,59)30-19-36(54(56)57)39-37(20-30)60-25-45(50-39)10-11-45/h3-4,6-7,9,14,18-21,24,26,28,35,50H,5,8,10-13,15-17,22-23,25H2,1-2H3,(H,48,49)(H,51,55)/t35-/m0/s1
• InChIKey: NLEUTZMPBMTUIW-DHUJRADRSA-N
• XLogP: 8.71
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.98
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 163272577) is 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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(c3c(F)cc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC4(CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1.

What is the InChIKey of 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 NLEUTZMPBMTUIW-DHUJRADRSA-N. The full InChI is InChI=1S/C45H47F2N7O7S/c1-26(2)31-6-3-4-7-32(31)35-8-5-15-53(35)28-22-44(23-28)12-16-52(17-13-44)40-34(46)21-33(41(38(40)47)61-29-18-27-9-14-48-42(27)49-24-29)43(55)51-62(58,59)30-19-36(54(56)57)39-37(20-30)60-25-45(50-39)10-11-45/h3-4,6-7,9,14,18-21,24,26,28,35,50H,5,8,10-13,15-17,22-23,25H2,1-2H3,(H,48,49)(H,51,55)/t35-/m0/s1.

What are the key properties of 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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?

3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 867.98 g/mol, XLogP of 8.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-(5-nitrospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-7-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 163272577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).