N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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

C₅₀H₅₈F₂N₈O₆S — CID 163272532

About N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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

N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 163272532) has the molecular formula C₅₀H₅₈F₂N₈O₆S and a molecular weight of 937.13 g/mol. Its IUPAC name is N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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: N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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: 163272532
• Molecular Formula: C₅₀H₅₈F₂N₈O₆S
• Molecular Weight: 937.13 g/mol
• Exact Mass: 936.42
• IUPAC Name: N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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)c4ccc(NCC5(F)CCN(C6CC6)CC5)c([N+](=O)[O-])c4)cc3F)CC2)C1
• InChI: InChI=1S/C50H58F2N8O6S/c1-32(2)38-6-3-4-7-39(38)43-8-5-19-59(43)35-28-49(29-35)14-20-58(21-15-49)44-27-46(66-36-24-33-13-18-53-47(33)54-30-36)40(26-41(44)51)48(61)56-67(64,65)37-11-12-42(45(25-37)60(62)63)55-31-50(52)16-22-57(23-17-50)34-9-10-34/h3-4,6-7,11-13,18,24-27,30,32,34-35,43,55H,5,8-10,14-17,19-23,28-29,31H2,1-2H3,(H,53,54)(H,56,61)/t43-/m0/s1
• InChIKey: KRGXRGUDUHVXGC-QLKFWGTOSA-N
• XLogP: 9.61
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.13
LogP ≤ 5	9.61
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 N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 163272532) is N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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)c4ccc(NCC5(F)CCN(C6CC6)CC5)c([N+](=O)[O-])c4)cc3F)CC2)C1.

What is the InChIKey of N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 KRGXRGUDUHVXGC-QLKFWGTOSA-N. The full InChI is InChI=1S/C50H58F2N8O6S/c1-32(2)38-6-3-4-7-39(38)43-8-5-19-59(43)35-28-49(29-35)14-20-58(21-15-49)44-27-46(66-36-24-33-13-18-53-47(33)54-30-36)40(26-41(44)51)48(61)56-67(64,65)37-11-12-42(45(25-37)60(62)63)55-31-50(52)16-22-57(23-17-50)34-9-10-34/h3-4,6-7,11-13,18,24-27,30,32,34-35,43,55H,5,8-10,14-17,19-23,28-29,31H2,1-2H3,(H,53,54)(H,56,61)/t43-/m0/s1.

What are the key properties of N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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?

N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 937.13 g/mol, XLogP of 9.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-cyclopropyl-4-fluoropiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-5-fluoro-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 163272532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163272532 — identifiers, structure, computed properties (public domain)

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