(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid

C25H23ClF4N6O4 — CID 46864323

IUPAC(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN6O2.C2HF3O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23;3-2(4,5)1(6)7/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29);(H,6,7)/t17-,18-;/m1./s1
InChIKeyBHDOREUIYHCSHU-JAXOOIEVSA-N
MW582.94 g/mol
LogP4.93
Rot. Bonds5

About (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid

(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid (PubChem CID 46864323) has the molecular formula C25H23ClF4N6O4 and a molecular weight of 582.94 g/mol. Its IUPAC name is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid
PubChem CID46864323
Molecular FormulaC25H23ClF4N6O4
Molecular Weight582.94 g/mol
Exact Mass582.14
IUPAC Name(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN6O2.C2HF3O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23;3-2(4,5)1(6)7/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29);(H,6,7)/t17-,18-;/m1./s1
InChIKeyBHDOREUIYHCSHU-JAXOOIEVSA-N
XLogP4.93
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.94
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid (CID 46864323) is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid?
The InChIKey is BHDOREUIYHCSHU-JAXOOIEVSA-N. The full InChI is InChI=1S/C23H22ClFN6O2.C2HF3O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23;3-2(4,5)1(6)7/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29);(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid?
(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid has a molecular weight of 582.94 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46864323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).