[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol

C25H17F7N6O2 — CID 87536437

IUPAC[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
SMILESCc1c(F)c(F)c(F)c(Nc2nc3cc(Oc4ccnc(-c5nc(C(F)(F)F)c(CO)[nH]5)c4)ccc3n2C)c1F
InChIInChI=1S/C25H17F7N6O2/c1-10-17(26)19(28)20(29)21(18(10)27)36-24-35-13-7-11(3-4-16(13)38(24)2)40-12-5-6-33-14(8-12)23-34-15(9-39)22(37-23)25(30,31)32/h3-8,39H,9H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyLMFKYXRONBUEBN-UHFFFAOYSA-N
MW566.44 g/mol
LogP6.27
Rot. Bonds6

About [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol

[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol (PubChem CID 87536437) has the molecular formula C25H17F7N6O2 and a molecular weight of 566.44 g/mol. Its IUPAC name is [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
PubChem CID87536437
Molecular FormulaC25H17F7N6O2
Molecular Weight566.44 g/mol
Exact Mass566.13
IUPAC Name[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
SMILESCc1c(F)c(F)c(F)c(Nc2nc3cc(Oc4ccnc(-c5nc(C(F)(F)F)c(CO)[nH]5)c4)ccc3n2C)c1F
InChIInChI=1S/C25H17F7N6O2/c1-10-17(26)19(28)20(29)21(18(10)27)36-24-35-13-7-11(3-4-16(13)38(24)2)40-12-5-6-33-14(8-12)23-34-15(9-39)22(37-23)25(30,31)32/h3-8,39H,9H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyLMFKYXRONBUEBN-UHFFFAOYSA-N
XLogP6.27
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.44
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The IUPAC name of [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol (CID 87536437) is [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol.
What is the SMILES notation for [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The canonical SMILES for [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol is Cc1c(F)c(F)c(F)c(Nc2nc3cc(Oc4ccnc(-c5nc(C(F)(F)F)c(CO)[nH]5)c4)ccc3n2C)c1F.
What is the InChIKey of [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The InChIKey is LMFKYXRONBUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7N6O2/c1-10-17(26)19(28)20(29)21(18(10)27)36-24-35-13-7-11(3-4-16(13)38(24)2)40-12-5-6-33-14(8-12)23-34-15(9-39)22(37-23)25(30,31)32/h3-8,39H,9H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
[2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol has a molecular weight of 566.44 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-methyl-2-(2,3,4,6-tetrafluoro-5-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol is sourced from PubChem (CID 87536437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).