4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C28H23F3N6O3 — CID 22040613

IUPAC4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)n(C)c3cc2OC)ccn1
InChIInChI=1S/C28H23F3N6O3/c1-32-26(38)22-12-18(7-10-34-22)40-25-13-21-23(14-24(25)39-3)37(2)27(36-21)35-17-6-4-5-16(11-17)19-8-9-33-15-20(19)28(29,30)31/h4-15H,1-3H3,(H,32,38)(H,35,36)
InChIKeyFTEWKUSIRBZIRX-UHFFFAOYSA-N
MW548.53 g/mol
LogP5.95
Rot. Bonds7

About 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22040613) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22040613
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)n(C)c3cc2OC)ccn1
InChIInChI=1S/C28H23F3N6O3/c1-32-26(38)22-12-18(7-10-34-22)40-25-13-21-23(14-24(25)39-3)37(2)27(36-21)35-17-6-4-5-16(11-17)19-8-9-33-15-20(19)28(29,30)31/h4-15H,1-3H3,(H,32,38)(H,35,36)
InChIKeyFTEWKUSIRBZIRX-UHFFFAOYSA-N
XLogP5.95
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22040613) is 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)n(C)c3cc2OC)ccn1.
What is the InChIKey of 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is FTEWKUSIRBZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-32-26(38)22-12-18(7-10-34-22)40-25-13-21-23(14-24(25)39-3)37(2)27(36-21)35-17-6-4-5-16(11-17)19-8-9-33-15-20(19)28(29,30)31/h4-15H,1-3H3,(H,32,38)(H,35,36).
What are the key properties of 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-1-methyl-2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22040613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).