N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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

C46H53FN6O7S — CID 167047702

About N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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 167047702) has the molecular formula C46H53FN6O7S and a molecular weight of 853.03 g/mol. Its IUPAC name is N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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: 167047702
• Molecular Formula: C46H53FN6O7S
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.37
• IUPAC Name: N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c(O)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1
• InChI: InChI=1S/C46H53FN6O7S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-53(39)31-24-46(25-31)14-18-52(19-15-46)40-12-10-37(43(42(40)47)60-32-22-30-13-16-48-44(30)50-26-32)45(55)51-61(56,57)34-9-11-38(41(54)23-34)49-27-33-28-58-20-21-59-33/h3-4,6-7,9-13,16,22-23,26,29,31,33,39,49,54H,5,8,14-15,17-21,24-25,27-28H2,1-2H3,(H,48,50)(H,51,55)
• InChIKey: DCOFPIYEYHHYNO-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 158.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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 167047702) is N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c(O)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1.

What is the InChIKey of N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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 DCOFPIYEYHHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN6O7S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-53(39)31-24-46(25-31)14-18-52(19-15-46)40-12-10-37(43(42(40)47)60-32-22-30-13-16-48-44(30)50-26-32)45(55)51-61(56,57)34-9-11-38(41(54)23-34)49-27-33-28-58-20-21-59-33/h3-4,6-7,9-13,16,22-23,26,29,31,33,39,49,54H,5,8,14-15,17-21,24-25,27-28H2,1-2H3,(H,48,50)(H,51,55).

What are the key properties of N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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 853.03 g/mol, XLogP of 7.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,4-dioxan-2-ylmethylamino)-3-hydroxyphenyl]sulfonyl-3-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 167047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).