QFPSSDWITPYGSO-UHFFFAOYSA-N

C₄₅H₃₈ClF₃N₁₂O₂ — CID 146690051

About QFPSSDWITPYGSO-UHFFFAOYSA-N

QFPSSDWITPYGSO-UHFFFAOYSA-N (PubChem CID 146690051) has the molecular formula C₄₅H₃₈ClF₃N₁₂O₂ and a molecular weight of 871.33 g/mol. Its IUPAC name is 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: QFPSSDWITPYGSO-UHFFFAOYSA-N
• PubChem CID: 146690051
• Molecular Formula: C₄₅H₃₈ClF₃N₁₂O₂
• Molecular Weight: 871.33 g/mol
• Exact Mass: 870.29
• IUPAC Name: 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: NC(=O)c1ccc(Nc2nc3c(N4CCN(CCNC(=O)c5ccc(Nc6nc7cccc(-c8cccc(Cl)c8)n7n6)cc5)CC4)ccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
• InChI: InChI=1S/C45H38ClF3N12O2/c46-33-7-2-5-31(27-33)36-8-3-9-39-54-43(56-60(36)39)52-35-16-12-29(13-17-35)42(63)51-20-21-58-22-24-59(25-23-58)38-19-18-37(30-4-1-6-32(26-30)45(47,48)49)61-41(38)55-44(57-61)53-34-14-10-28(11-15-34)40(50)62/h1-19,26-27H,20-25H2,(H2,50,62)(H,51,63)(H,52,56)(H,53,57)
• InChIKey: QFPSSDWITPYGSO-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 163.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.33
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of QFPSSDWITPYGSO-UHFFFAOYSA-N?

The IUPAC name of QFPSSDWITPYGSO-UHFFFAOYSA-N (CID 146690051) is 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

What is the SMILES notation for QFPSSDWITPYGSO-UHFFFAOYSA-N?

The canonical SMILES for QFPSSDWITPYGSO-UHFFFAOYSA-N is NC(=O)c1ccc(Nc2nc3c(N4CCN(CCNC(=O)c5ccc(Nc6nc7cccc(-c8cccc(Cl)c8)n7n6)cc5)CC4)ccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1.

What is the InChIKey of QFPSSDWITPYGSO-UHFFFAOYSA-N?

The InChIKey is QFPSSDWITPYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38ClF3N12O2/c46-33-7-2-5-31(27-33)36-8-3-9-39-54-43(56-60(36)39)52-35-16-12-29(13-17-35)42(63)51-20-21-58-22-24-59(25-23-58)38-19-18-37(30-4-1-6-32(26-30)45(47,48)49)61-41(38)55-44(57-61)53-34-14-10-28(11-15-34)40(50)62/h1-19,26-27H,20-25H2,(H2,50,62)(H,51,63)(H,52,56)(H,53,57).

What are the key properties of QFPSSDWITPYGSO-UHFFFAOYSA-N?

QFPSSDWITPYGSO-UHFFFAOYSA-N has a molecular weight of 871.33 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for QFPSSDWITPYGSO-UHFFFAOYSA-N is sourced from PubChem (CID 146690051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146690051 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.