N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C₄₂H₄₀ClF₃N₆O₃S₂ — CID 170583782

About N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170583782) has the molecular formula C₄₂H₄₀ClF₃N₆O₃S₂ and a molecular weight of 833.40 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170583782
• Molecular Formula: C₄₂H₄₀ClF₃N₆O₃S₂
• Molecular Weight: 833.40 g/mol
• Exact Mass: 832.22
• IUPAC Name: N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NCCCNc1ccc(SNC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1SC(F)(F)F
• InChI: InChI=1S/C42H40ClF3N6O3S2/c43-29-8-6-26(7-9-29)33-4-1-2-5-34(33)39(53)27-15-20-52(21-16-27)30-10-12-35(37(23-30)55-31-22-28-14-19-49-40(28)50-25-31)41(54)51-57-32-11-13-36(48-18-3-17-47)38(24-32)56-42(44,45)46/h1-2,4-14,19,22-25,27,39,48,53H,3,15-18,20-21,47H2,(H,49,50)(H,51,54)
• InChIKey: BZUMHUZPJLBNRX-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 128.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.40
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170583782) is N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NCCCNc1ccc(SNC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1SC(F)(F)F.

What is the InChIKey of N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BZUMHUZPJLBNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N6O3S2/c43-29-8-6-26(7-9-29)33-4-1-2-5-34(33)39(53)27-15-20-52(21-16-27)30-10-12-35(37(23-30)55-31-22-28-14-19-49-40(28)50-25-31)41(54)51-57-32-11-13-36(48-18-3-17-47)38(24-32)56-42(44,45)46/h1-2,4-14,19,22-25,27,39,48,53H,3,15-18,20-21,47H2,(H,49,50)(H,51,54).

What are the key properties of N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 833.40 g/mol, XLogP of 10.44, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminopropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170583782 — identifiers, structure, computed properties (public domain)

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