N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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

C44H53N9O6S — CID 163272486

About N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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 163272486) has the molecular formula C44H53N9O6S and a molecular weight of 836.03 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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: 163272486
• Molecular Formula: C44H53N9O6S
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.38
• IUPAC Name: N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCCN(C)C)c([N+](=O)[O-])c4)cn3)CC2)C1
• InChI: InChI=1S/C44H53N9O6S/c1-29(2)34-8-5-6-9-35(34)38-10-7-18-52(38)31-25-44(26-31)14-19-51(20-15-44)41-24-40(59-32-22-30-13-16-46-42(30)48-27-32)36(28-47-41)43(54)49-60(57,58)33-11-12-37(39(23-33)53(55)56)45-17-21-50(3)4/h5-6,8-9,11-13,16,22-24,27-29,31,38,45H,7,10,14-15,17-21,25-26H2,1-4H3,(H,46,48)(H,49,54)
• InChIKey: UADCIJYJPUKPLR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 178.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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 163272486) is N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCCN(C)C)c([N+](=O)[O-])c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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 UADCIJYJPUKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N9O6S/c1-29(2)34-8-5-6-9-35(34)38-10-7-18-52(38)31-25-44(26-31)14-19-51(20-15-44)41-24-40(59-32-22-30-13-16-46-42(30)48-27-32)36(28-47-41)43(54)49-60(57,58)33-11-12-37(39(23-33)53(55)56)45-17-21-50(3)4/h5-6,8-9,11-13,16,22-24,27-29,31,38,45H,7,10,14-15,17-21,25-26H2,1-4H3,(H,46,48)(H,49,54).

What are the key properties of N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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 836.03 g/mol, XLogP of 7.46, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-6-[2-[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 163272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).