N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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

C48H56F3N7O2S2 — CID 170584217

About N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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 170584217) has the molecular formula C48H56F3N7O2S2 and a molecular weight of 884.15 g/mol. Its IUPAC name is N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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: 170584217
• Molecular Formula: C48H56F3N7O2S2
• Molecular Weight: 884.15 g/mol
• Exact Mass: 883.39
• IUPAC Name: N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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)NSc4ccc(NCC5CCNCC5)c(SC(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C48H56F3N7O2S2/c1-31(2)38-6-3-4-7-39(38)42-8-5-21-58(42)35-27-47(28-35)16-22-57(23-17-47)34-9-11-40(43(25-34)60-36-24-33-15-20-53-45(33)55-30-36)46(59)56-62-37-10-12-41(44(26-37)61-48(49,50)51)54-29-32-13-18-52-19-14-32/h3-4,6-7,9-12,15,20,24-26,30-32,35,42,52,54H,5,8,13-14,16-19,21-23,27-29H2,1-2H3,(H,53,55)(H,56,59)
• InChIKey: LKSFYYAOQGDIPX-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 97.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.15
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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 170584217) is N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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)NSc4ccc(NCC5CCNCC5)c(SC(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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 LKSFYYAOQGDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F3N7O2S2/c1-31(2)38-6-3-4-7-39(38)42-8-5-21-58(42)35-27-47(28-35)16-22-57(23-17-47)34-9-11-40(43(25-34)60-36-24-33-15-20-53-45(33)55-30-36)46(59)56-62-37-10-12-41(44(26-37)61-48(49,50)51)54-29-32-13-18-52-19-14-32/h3-4,6-7,9-12,15,20,24-26,30-32,35,42,52,54H,5,8,13-14,16-19,21-23,27-29H2,1-2H3,(H,53,55)(H,56,59).

What are the key properties of N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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 884.15 g/mol, XLogP of 11.53, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(piperidin-4-ylmethylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-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 170584217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).