2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C48H53F2N7O8S — CID 168760179

About 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760179) has the molecular formula C48H53F2N7O8S and a molecular weight of 926.06 g/mol. Its IUPAC name is 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760179
• Molecular Formula: C48H53F2N7O8S
• Molecular Weight: 926.06 g/mol
• Exact Mass: 925.36
• IUPAC Name: 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCOCC4)CO5)c(Oc4cc5c(F)c[nH]c5nc4F)c3)CC2)C1
• InChI: InChI=1S/C48H53F2N7O8S/c1-28(2)33-6-3-4-7-34(33)39-8-5-15-56(39)31-24-48(25-31)13-16-55(17-14-48)30-9-10-35(41(20-30)65-43-23-36-37(49)26-51-46(36)53-45(43)50)47(58)54-66(61,62)32-21-40(57(59)60)44-42(22-32)64-27-38(52-44)29-11-18-63-19-12-29/h3-4,6-7,9-10,20-23,26,28-29,31,38-39,52H,5,8,11-19,24-25,27H2,1-2H3,(H,51,53)(H,54,58)/t38-,39-/m1/s1
• InChIKey: HHUPGDHGTGDCKB-LJEWAXOPSA-N
• XLogP: 8.97
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.06
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168760179) is 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCOCC4)CO5)c(Oc4cc5c(F)c[nH]c5nc4F)c3)CC2)C1.

What is the InChIKey of 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is HHUPGDHGTGDCKB-LJEWAXOPSA-N. The full InChI is InChI=1S/C48H53F2N7O8S/c1-28(2)33-6-3-4-7-34(33)39-8-5-15-56(39)31-24-48(25-31)13-16-55(17-14-48)30-9-10-35(41(20-30)65-43-23-36-37(49)26-51-46(36)53-45(43)50)47(58)54-66(61,62)32-21-40(57(59)60)44-42(22-32)64-27-38(52-44)29-11-18-63-19-12-29/h3-4,6-7,9-10,20-23,26,28-29,31,38-39,52H,5,8,11-19,24-25,27H2,1-2H3,(H,51,53)(H,54,58)/t38-,39-/m1/s1.

What are the key properties of 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 926.06 g/mol, XLogP of 8.97, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,6-difluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).