N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H54FN7O4S — CID 167047490

About N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 167047490) has the molecular formula C46H54FN7O4S and a molecular weight of 820.05 g/mol. Its IUPAC name is N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 167047490
• Molecular Formula: C46H54FN7O4S
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.39
• IUPAC Name: N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(F)c(C(=O)NSc4ccc(NCC5COCCO5)c(N)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C46H54FN7O4S/c1-29(2)36-6-3-4-7-37(36)41-8-5-15-54(41)32-24-46(25-32)12-16-53(17-13-46)31-21-38(47)43(42(22-31)58-33-20-30-11-14-49-44(30)51-26-33)45(55)52-59-35-9-10-40(39(48)23-35)50-27-34-28-56-18-19-57-34/h3-4,6-7,9-11,14,20-23,26,29,32,34,41,50H,5,8,12-13,15-19,24-25,27-28,48H2,1-2H3,(H,49,51)(H,52,55)
• InChIKey: JUFLCMYHNORNEW-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 130.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 167047490) is N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cc(F)c(C(=O)NSc4ccc(NCC5COCCO5)c(N)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JUFLCMYHNORNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54FN7O4S/c1-29(2)36-6-3-4-7-37(36)41-8-5-15-54(41)32-24-46(25-32)12-16-53(17-13-46)31-21-38(47)43(42(22-31)58-33-20-30-11-14-49-44(30)51-26-33)45(55)52-59-35-9-10-40(39(48)23-35)50-27-34-28-56-18-19-57-34/h3-4,6-7,9-11,14,20-23,26,29,32,34,41,50H,5,8,12-13,15-19,24-25,27-28,48H2,1-2H3,(H,49,51)(H,52,55).

What are the key properties of N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 820.05 g/mol, XLogP of 9.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(1,4-dioxan-2-ylmethylamino)phenyl]sulfanyl-2-fluoro-4-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 167047490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).