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

C25H23ClF4N6O5 — CID 162315184

IUPAC(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN6O3.C2HF3O2/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23;3-2(4,5)1(6)7/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29);(H,6,7)/t16?,18-,19+;/m1./s1
InChIKeySEXIIAXBGUGHHS-CUIFRIDGSA-N
MW598.94 g/mol
LogP3.90
Rot. Bonds5

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

(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid (PubChem CID 162315184) has the molecular formula C25H23ClF4N6O5 and a molecular weight of 598.94 g/mol. Its IUPAC name is (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid
PubChem CID162315184
Molecular FormulaC25H23ClF4N6O5
Molecular Weight598.94 g/mol
Exact Mass598.14
IUPAC Name(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN6O3.C2HF3O2/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23;3-2(4,5)1(6)7/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29);(H,6,7)/t16?,18-,19+;/m1./s1
InChIKeySEXIIAXBGUGHHS-CUIFRIDGSA-N
XLogP3.90
TPSA147.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.94
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid (CID 162315184) is (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid?
The InChIKey is SEXIIAXBGUGHHS-CUIFRIDGSA-N. The full InChI is InChI=1S/C23H22ClFN6O3.C2HF3O2/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23;3-2(4,5)1(6)7/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29);(H,6,7)/t16?,18-,19+;/m1./s1.
What are the key properties of (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid?
(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid has a molecular weight of 598.94 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162315184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).