N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

C50H60FN9O8S — CID 163272565

About N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (PubChem CID 163272565) has the molecular formula C50H60FN9O8S and a molecular weight of 966.15 g/mol. Its IUPAC name is N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• PubChem CID: 163272565
• Molecular Formula: C50H60FN9O8S
• Molecular Weight: 966.15 g/mol
• Exact Mass: 965.43
• IUPAC Name: N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C(=O)CN(C)C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)n3)CC2)C1
• InChI: InChI=1S/C50H60FN9O8S/c1-33(2)38-8-5-6-9-39(38)41-10-7-21-59(41)35-28-49(29-35)16-22-57(23-17-49)44-14-12-40(48(54-44)68-36-26-34-15-20-52-46(34)53-30-36)47(62)55-69(65,66)37-11-13-43(42(27-37)60(63)64)67-32-50(51)18-24-58(25-19-50)45(61)31-56(3)4/h5-6,8-9,11-15,20,26-27,30,33,35,41H,7,10,16-19,21-25,28-29,31-32H2,1-4H3,(H,52,53)(H,55,62)
• InChIKey: GKWRAYHIDJNSQJ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 196.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.15
LogP ≤ 5	7.76
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-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (CID 163272565) is N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C(=O)CN(C)C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)n3)CC2)C1.

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

The InChIKey is GKWRAYHIDJNSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60FN9O8S/c1-33(2)38-8-5-6-9-39(38)41-10-7-21-59(41)35-28-49(29-35)16-22-57(23-17-49)44-14-12-40(48(54-44)68-36-26-34-15-20-52-46(34)53-30-36)47(62)55-69(65,66)37-11-13-43(42(27-37)60(63)64)67-32-50(51)18-24-58(25-19-50)45(61)31-56(3)4/h5-6,8-9,11-15,20,26-27,30,33,35,41H,7,10,16-19,21-25,28-29,31-32H2,1-4H3,(H,52,53)(H,55,62).

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

N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide has a molecular weight of 966.15 g/mol, XLogP of 7.76, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 163272565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).