N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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

C49H59F3N8O6S2 — CID 170329336

About N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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 170329336) has the molecular formula C49H59F3N8O6S2 and a molecular weight of 977.19 g/mol. Its IUPAC name is N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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: 170329336
• Molecular Formula: C49H59F3N8O6S2
• Molecular Weight: 977.19 g/mol
• Exact Mass: 976.40
• IUPAC Name: N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNCC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C49H59F3N8O6S2/c1-33(2)39-7-3-4-8-40(39)43-9-5-22-60(43)36-30-48(31-36)15-23-59(24-16-48)35-10-12-41(44(28-35)66-37-27-34-14-18-55-46(34)56-32-37)47(61)57-68(64,65)38-11-13-42(45(29-38)67(62,63)49(50,51)52)54-17-6-21-58-25-19-53-20-26-58/h3-4,7-8,10-14,18,27-29,32-33,36,43,53-54H,5-6,9,15-17,19-26,30-31H2,1-2H3,(H,55,56)(H,57,61)/t43-/m0/s1
• InChIKey: BOLNSKCZRLQQQM-QLKFWGTOSA-N
• XLogP: 8.18
• TPSA: 169.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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 170329336) is N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNCC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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 BOLNSKCZRLQQQM-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H59F3N8O6S2/c1-33(2)39-7-3-4-8-40(39)43-9-5-22-60(43)36-30-48(31-36)15-23-59(24-16-48)35-10-12-41(44(28-35)66-37-27-34-14-18-55-46(34)56-32-37)47(61)57-68(64,65)38-11-13-42(45(29-38)67(62,63)49(50,51)52)54-17-6-21-58-25-19-53-20-26-58/h3-4,7-8,10-14,18,27-29,32-33,36,43,53-54H,5-6,9,15-17,19-26,30-31H2,1-2H3,(H,55,56)(H,57,61)/t43-/m0/s1.

What are the key properties of N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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 977.19 g/mol, XLogP of 8.18, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-piperazin-1-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[(2S)-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 170329336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).