N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid

C24H20Cl3F3N6O3 — CID 87181603

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCC3c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19Cl3N6O.C2HF3O2/c1-32-19-10-14(5-7-18(19)30-11-20(25)26-12-30)27-22-28-21-16(3-2-8-31(21)29-22)15-6-4-13(23)9-17(15)24;3-2(4,5)1(6)7/h4-7,9-12,16H,2-3,8H2,1H3,(H,27,29);(H,6,7)
InChIKeyCEEPKASOLYPMBM-UHFFFAOYSA-N
MW603.82 g/mol
LogP6.74
Rot. Bonds5

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 87181603) has the molecular formula C24H20Cl3F3N6O3 and a molecular weight of 603.82 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID87181603
Molecular FormulaC24H20Cl3F3N6O3
Molecular Weight603.82 g/mol
Exact Mass602.06
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCC3c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19Cl3N6O.C2HF3O2/c1-32-19-10-14(5-7-18(19)30-11-20(25)26-12-30)27-22-28-21-16(3-2-8-31(21)29-22)15-6-4-13(23)9-17(15)24;3-2(4,5)1(6)7/h4-7,9-12,16H,2-3,8H2,1H3,(H,27,29);(H,6,7)
InChIKeyCEEPKASOLYPMBM-UHFFFAOYSA-N
XLogP6.74
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 87181603) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)CCCC3c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CEEPKASOLYPMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6O.C2HF3O2/c1-32-19-10-14(5-7-18(19)30-11-20(25)26-12-30)27-22-28-21-16(3-2-8-31(21)29-22)15-6-4-13(23)9-17(15)24;3-2(4,5)1(6)7/h4-7,9-12,16H,2-3,8H2,1H3,(H,27,29);(H,6,7).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 603.82 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87181603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).