2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C52H64FN9O10S2 — CID 168760184

About 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760184) has the molecular formula C52H64FN9O10S2 and a molecular weight of 1058.27 g/mol. Its IUPAC name is 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760184
• Molecular Formula: C52H64FN9O10S2
• Molecular Weight: 1058.27 g/mol
• Exact Mass: 1057.42
• IUPAC Name: 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(S(=O)(=O)C(C)C)CCN1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C52H64FN9O10S2/c1-32(2)38-8-6-7-9-39(38)45-28-60(74(69,70)33(3)4)20-21-61(45)59-30-52(31-59)16-18-58(19-17-52)35-10-11-40(46(22-35)72-36-23-41-42(53)27-55-49(41)54-26-36)50(63)57-73(67,68)37-24-44(62(65)66)48-47(25-37)71-29-43(56-48)34-12-14-51(5,64)15-13-34/h6-11,22-27,32-34,43,45,56,64H,12-21,28-31H2,1-5H3,(H,54,55)(H,57,63)/t34?,43-,45+,51?/m1/s1
• InChIKey: CWSMYKBHNZNIRC-GDOCUXIASA-N
• XLogP: 7.67
• TPSA: 232.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.27
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760184) is 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CN(S(=O)(=O)C(C)C)CCN1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is CWSMYKBHNZNIRC-GDOCUXIASA-N. The full InChI is InChI=1S/C52H64FN9O10S2/c1-32(2)38-8-6-7-9-39(38)45-28-60(74(69,70)33(3)4)20-21-61(45)59-30-52(31-59)16-18-58(19-17-52)35-10-11-40(46(22-35)72-36-23-41-42(53)27-55-49(41)54-26-36)50(63)57-73(67,68)37-24-44(62(65)66)48-47(25-37)71-29-43(56-48)34-12-14-51(5,64)15-13-34/h6-11,22-27,32-34,43,45,56,64H,12-21,28-31H2,1-5H3,(H,54,55)(H,57,63)/t34?,43-,45+,51?/m1/s1.

What are the key properties of 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1058.27 g/mol, XLogP of 7.67, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)-4-propan-2-ylsulfonylpiperazin-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).