N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide

C51H60F2N8O7S — CID 167047459

About N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide

N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide (PubChem CID 167047459) has the molecular formula C51H60F2N8O7S and a molecular weight of 967.15 g/mol. Its IUPAC name is N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide
• PubChem CID: 167047459
• Molecular Formula: C51H60F2N8O7S
• Molecular Weight: 967.15 g/mol
• Exact Mass: 966.43
• IUPAC Name: N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C(=O)CN(C)C)CC5)c(N=O)c4)cc3F)CC2)C1
• InChI: InChI=1S/C51H60F2N8O7S/c1-33(2)38-8-5-6-9-39(38)43-10-7-19-61(43)35-28-50(29-35)14-20-59(21-15-50)44-27-46(68-36-24-34-13-18-54-48(34)55-30-36)40(26-41(44)52)49(63)57-69(65,66)37-11-12-45(42(25-37)56-64)67-32-51(53)16-22-60(23-17-51)47(62)31-58(3)4/h5-6,8-9,11-13,18,24-27,30,33,35,43H,7,10,14-17,19-23,28-29,31-32H2,1-4H3,(H,54,55)(H,57,63)
• InChIKey: WRHFOCSPDRIIDT-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 169.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.15
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide?

The IUPAC name of N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide (CID 167047459) is N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide.

What is the SMILES notation for N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide?

The canonical SMILES for N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C(=O)CN(C)C)CC5)c(N=O)c4)cc3F)CC2)C1.

What is the InChIKey of N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide?

The InChIKey is WRHFOCSPDRIIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F2N8O7S/c1-33(2)38-8-5-6-9-39(38)43-10-7-19-61(43)35-28-50(29-35)14-20-59(21-15-50)44-27-46(68-36-24-34-13-18-54-48(34)55-30-36)40(26-41(44)52)49(63)57-69(65,66)37-11-12-45(42(25-37)56-64)67-32-51(53)16-22-60(23-17-51)47(62)31-58(3)4/h5-6,8-9,11-13,18,24-27,30,33,35,43H,7,10,14-17,19-23,28-29,31-32H2,1-4H3,(H,54,55)(H,57,63).

What are the key properties of N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide?

N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide has a molecular weight of 967.15 g/mol, XLogP of 8.99, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-(dimethylamino)acetyl]-4-fluoropiperidin-4-yl]methoxy]-3-nitrosophenyl]sulfonyl-5-fluoro-4-[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)benzamide is sourced from PubChem (CID 167047459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).