N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

C46H55N9O6S — CID 175757784

About N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (PubChem CID 175757784) has the molecular formula C46H55N9O6S and a molecular weight of 862.07 g/mol. Its IUPAC name is N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• PubChem CID: 175757784
• Molecular Formula: C46H55N9O6S
• Molecular Weight: 862.07 g/mol
• Exact Mass: 861.40
• IUPAC Name: N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5CC(C)(N)C5)c([N+](=O)[O-])c4)cn3)CC2)C1
• InChI: InChI=1S/C46H55N9O6S/c1-29(2)35-7-4-5-8-36(35)39-9-6-16-54(39)32-24-46(25-32)13-17-53(18-14-46)42-21-41(61-33-19-31-12-15-48-43(31)51-27-33)37(28-50-42)44(56)52-62(59,60)34-10-11-38(40(20-34)55(57)58)49-26-30-22-45(3,47)23-30/h4-5,7-8,10-12,15,19-21,27-30,32,39,49H,6,9,13-14,16-18,22-26,47H2,1-3H3,(H,48,51)(H,52,56)/t30?,39-,45?/m0/s1
• InChIKey: HZNFOABRBYUTRM-LASKAQIQSA-N
• XLogP: 8.03
• TPSA: 201.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.07
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (CID 175757784) is N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5CC(C)(N)C5)c([N+](=O)[O-])c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The InChIKey is HZNFOABRBYUTRM-LASKAQIQSA-N. The full InChI is InChI=1S/C46H55N9O6S/c1-29(2)35-7-4-5-8-36(35)39-9-6-16-54(39)32-24-46(25-32)13-17-53(18-14-46)42-21-41(61-33-19-31-12-15-48-43(31)51-27-33)37(28-50-42)44(56)52-62(59,60)34-10-11-38(40(20-34)55(57)58)49-26-30-22-45(3,47)23-30/h4-5,7-8,10-12,15,19-21,27-30,32,39,49H,6,9,13-14,16-18,22-26,47H2,1-3H3,(H,48,51)(H,52,56)/t30?,39-,45?/m0/s1.

What are the key properties of N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide has a molecular weight of 862.07 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-amino-3-methylcyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-6-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 175757784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).