methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate

C25H18F4N6O3 — CID 23654844

IUPACmethyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Oc3ccc4c(c3)nc(N(c3cc(F)ccc3F)C(F)F)n4C)ccn2)[nH]1
InChIInChI=1S/C25H18F4N6O3/c1-34-20-6-4-14(38-15-7-8-30-18(11-15)22-31-12-19(32-22)23(36)37-2)10-17(20)33-25(34)35(24(28)29)21-9-13(26)3-5-16(21)27/h3-12,24H,1-2H3,(H,31,32)
InChIKeyUUFBBECXAQWUAX-UHFFFAOYSA-N
MW526.45 g/mol
LogP5.58
Rot. Bonds7

About methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate

methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate (PubChem CID 23654844) has the molecular formula C25H18F4N6O3 and a molecular weight of 526.45 g/mol. Its IUPAC name is methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate
PubChem CID23654844
Molecular FormulaC25H18F4N6O3
Molecular Weight526.45 g/mol
Exact Mass526.14
IUPAC Namemethyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Oc3ccc4c(c3)nc(N(c3cc(F)ccc3F)C(F)F)n4C)ccn2)[nH]1
InChIInChI=1S/C25H18F4N6O3/c1-34-20-6-4-14(38-15-7-8-30-18(11-15)22-31-12-19(32-22)23(36)37-2)10-17(20)33-25(34)35(24(28)29)21-9-13(26)3-5-16(21)27/h3-12,24H,1-2H3,(H,31,32)
InChIKeyUUFBBECXAQWUAX-UHFFFAOYSA-N
XLogP5.58
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate (CID 23654844) is methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2cc(Oc3ccc4c(c3)nc(N(c3cc(F)ccc3F)C(F)F)n4C)ccn2)[nH]1.
What is the InChIKey of methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate?
The InChIKey is UUFBBECXAQWUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O3/c1-34-20-6-4-14(38-15-7-8-30-18(11-15)22-31-12-19(32-22)23(36)37-2)10-17(20)33-25(34)35(24(28)29)21-9-13(26)3-5-16(21)27/h3-12,24H,1-2H3,(H,31,32).
What are the key properties of methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate?
methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate has a molecular weight of 526.45 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[N-(difluoromethyl)-2,5-difluoroanilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 23654844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).