4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C45H36F6N10O4 — CID 147820612

IUPAC4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)ccc(C(O)CNCCCNC(=O)c4ccc(Nc5nc6c(-c7cccc(C(F)(F)F)c7)cccn6n5)cc4)n3n2)cc1
InChIInChI=1S/C45H36F6N10O4/c46-44(47,48)30-7-1-5-28(23-30)34-9-3-22-60-38(34)56-42(58-60)54-32-14-10-26(11-15-32)40(63)53-21-4-20-52-25-37(62)36-19-18-35(29-6-2-8-31(24-29)45(49,50)51)39-57-43(59-61(36)39)55-33-16-12-27(13-17-33)41(64)65/h1-3,5-19,22-24,37,52,62H,4,20-21,25H2,(H,53,63)(H,54,58)(H,55,59)(H,64,65)
InChIKeyHPDZEYGNZMKKTA-UHFFFAOYSA-N
MW894.84 g/mol
LogP8.77
Rot. Bonds15

About 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 147820612) has the molecular formula C45H36F6N10O4 and a molecular weight of 894.84 g/mol. Its IUPAC name is 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID147820612
Molecular FormulaC45H36F6N10O4
Molecular Weight894.84 g/mol
Exact Mass894.28
IUPAC Name4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)ccc(C(O)CNCCCNC(=O)c4ccc(Nc5nc6c(-c7cccc(C(F)(F)F)c7)cccn6n5)cc4)n3n2)cc1
InChIInChI=1S/C45H36F6N10O4/c46-44(47,48)30-7-1-5-28(23-30)34-9-3-22-60-38(34)56-42(58-60)54-32-14-10-26(11-15-32)40(63)53-21-4-20-52-25-37(62)36-19-18-35(29-6-2-8-31(24-29)45(49,50)51)39-57-43(59-61(36)39)55-33-16-12-27(13-17-33)41(64)65/h1-3,5-19,22-24,37,52,62H,4,20-21,25H2,(H,53,63)(H,54,58)(H,55,59)(H,64,65)
InChIKeyHPDZEYGNZMKKTA-UHFFFAOYSA-N
XLogP8.77
TPSA183.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500894.84
LogP ≤ 58.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 147820612) is 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)ccc(C(O)CNCCCNC(=O)c4ccc(Nc5nc6c(-c7cccc(C(F)(F)F)c7)cccn6n5)cc4)n3n2)cc1.
What is the InChIKey of 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is HPDZEYGNZMKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N10O4/c46-44(47,48)30-7-1-5-28(23-30)34-9-3-22-60-38(34)56-42(58-60)54-32-14-10-26(11-15-32)40(63)53-21-4-20-52-25-37(62)36-19-18-35(29-6-2-8-31(24-29)45(49,50)51)39-57-43(59-61(36)39)55-33-16-12-27(13-17-33)41(64)65/h1-3,5-19,22-24,37,52,62H,4,20-21,25H2,(H,53,63)(H,54,58)(H,55,59)(H,64,65).
What are the key properties of 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 894.84 g/mol, XLogP of 8.77, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 147820612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).