4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide

C57H69FN10O8S2 — CID 177108272

About 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide

4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide (PubChem CID 177108272) has the molecular formula C57H69FN10O8S2 and a molecular weight of 1105.37 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide
• PubChem CID: 177108272
• Molecular Formula: C57H69FN10O8S2
• Molecular Weight: 1105.37 g/mol
• Exact Mass: 1104.47
• IUPAC Name: 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(Cc2ccc(N=S(C)(C)=O)cc2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C57H69FN10O8S2/c1-37(2)45-8-6-7-9-46(45)51-36-65(35-39-10-12-40(13-11-39)63-77(4,5)73)24-25-67(51)42-29-57(30-42)20-22-66(23-21-57)41-14-15-47(52(26-41)76-43-27-48-49(58)34-62-53(48)60-32-43)55(69)64-78(74,75)44-28-50(68(71)72)54(61-33-44)59-31-38-16-18-56(3,70)19-17-38/h6-15,26-28,32-34,37-38,42,51,70H,16-25,29-31,35-36H2,1-5H3,(H,59,61)(H,60,62)(H,64,69)/t38?,51-,56?/m0/s1
• InChIKey: JVQFOYVINLBTMQ-NYRBJXKMSA-N
• XLogP: 10.06
• TPSA: 228.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.37
LogP ≤ 5	10.06
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 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide (CID 177108272) is 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide is CC(C)c1ccccc1[C@@H]1CN(Cc2ccc(N=S(C)(C)=O)cc2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide?

The InChIKey is JVQFOYVINLBTMQ-NYRBJXKMSA-N. The full InChI is InChI=1S/C57H69FN10O8S2/c1-37(2)45-8-6-7-9-46(45)51-36-65(35-39-10-12-40(13-11-39)63-77(4,5)73)24-25-67(51)42-29-57(30-42)20-22-66(23-21-57)41-14-15-47(52(26-41)76-43-27-48-49(58)34-62-53(48)60-32-43)55(69)64-78(74,75)44-28-50(68(71)72)54(61-33-44)59-31-38-16-18-56(3,70)19-17-38/h6-15,26-28,32-34,37-38,42,51,70H,16-25,29-31,35-36H2,1-5H3,(H,59,61)(H,60,62)(H,64,69)/t38?,51-,56?/m0/s1.

What are the key properties of 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide?

4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 1105.37 g/mol, XLogP of 10.06, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 177108272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).