N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

C49H57FN8O8S — CID 163272557

About N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (PubChem CID 163272557) has the molecular formula C49H57FN8O8S and a molecular weight of 937.11 g/mol. Its IUPAC name is N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• PubChem CID: 163272557
• Molecular Formula: C49H57FN8O8S
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.40
• IUPAC Name: N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C49H57FN8O8S/c1-32(2)39-6-3-4-7-40(39)41-8-5-17-57(41)35-25-48(26-35)12-18-55(19-13-48)34-23-44(66-37-22-33-11-16-51-46(33)53-28-37)45(52-27-34)47(59)54-67(62,63)38-9-10-43(42(24-38)58(60)61)65-31-49(50)14-20-56(21-15-49)36-29-64-30-36/h3-4,6-7,9-11,16,22-24,27-28,32,35-36,41H,5,8,12-15,17-21,25-26,29-31H2,1-2H3,(H,51,53)(H,54,59)
• InChIKey: HSHAKEWAWBLAQB-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The IUPAC name of N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (CID 163272557) is N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The InChIKey is HSHAKEWAWBLAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN8O8S/c1-32(2)39-6-3-4-7-40(39)41-8-5-17-57(41)35-25-48(26-35)12-18-55(19-13-48)34-23-44(66-37-22-33-11-16-51-46(33)53-28-37)45(52-27-34)47(59)54-67(62,63)38-9-10-43(42(24-38)58(60)61)65-31-49(50)14-20-56(21-15-49)36-29-64-30-36/h3-4,6-7,9-11,16,22-24,27-28,32,35-36,41H,5,8,12-15,17-21,25-26,29-31H2,1-2H3,(H,51,53)(H,54,59).

What are the key properties of N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide has a molecular weight of 937.11 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 163272557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).