4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid

C28H24F3N9O3 — CID 134361870

IUPAC4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(-c2cn[nH]c2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N9O.C2HF3O2/c1-16-31-25-20(26-27-15-30-33-26)10-18(34-6-8-36-9-7-34)11-24(25)35(16)23-12-22(17-13-28-29-14-17)32-21-5-3-2-4-19(21)23;3-2(4,5)1(6)7/h2-5,10-15H,6-9H2,1H3,(H,28,29)(H,27,30,33);(H,6,7)
InChIKeySPJHNURSLBLXMU-UHFFFAOYSA-N
MW591.55 g/mol
LogP4.53
Rot. Bonds4

About 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid

4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 134361870) has the molecular formula C28H24F3N9O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID134361870
Molecular FormulaC28H24F3N9O3
Molecular Weight591.55 g/mol
Exact Mass591.20
IUPAC Name4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(-c2cn[nH]c2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N9O.C2HF3O2/c1-16-31-25-20(26-27-15-30-33-26)10-18(34-6-8-36-9-7-34)11-24(25)35(16)23-12-22(17-13-28-29-14-17)32-21-5-3-2-4-19(21)23;3-2(4,5)1(6)7/h2-5,10-15H,6-9H2,1H3,(H,28,29)(H,27,30,33);(H,6,7)
InChIKeySPJHNURSLBLXMU-UHFFFAOYSA-N
XLogP4.53
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134362130
4-[3-(7-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371796
4-[3-(5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371788
4-[2-methyl-3-(5-methylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371818
4-[2-ethyl-7-(1H-1,2,4-triazol-5-yl)-3-[3-(1H-1,2,4-triazol-5-yl)quinolin-4-yl]benzimidazol-5-yl]morpholine
CID 134372029
2-methyl-6-morpholin-4-yl-1-[2-(1,3-thiazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
CID 134361886
4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371941
2-methyl-1-(3-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361790
2-methyl-1-(8-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134361760
4-[3-(8-fluoro-2-methylquinolin-4-yl)-7-(1H-imidazol-5-yl)-2-methylbenzimidazol-5-yl]morpholine
CID 134371904
1-(8-cyanoquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362033
methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate
CID 134361752

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid (CID 134361870) is 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid is Cc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(-c2cn[nH]c2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is SPJHNURSLBLXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O.C2HF3O2/c1-16-31-25-20(26-27-15-30-33-26)10-18(34-6-8-36-9-7-34)11-24(25)35(16)23-12-22(17-13-28-29-14-17)32-21-5-3-2-4-19(21)23;3-2(4,5)1(6)7/h2-5,10-15H,6-9H2,1H3,(H,28,29)(H,27,30,33);(H,6,7).
What are the key properties of 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 591.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134361870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).