N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide

C26H19F3N6O2 — CID 22040949

IUPACN-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C26H19F3N6O2/c1-30-24(36)23-13-18(7-10-32-23)37-17-5-6-21-22(12-17)35-25(34-21)33-16-4-2-3-15(11-16)19-8-9-31-14-20(19)26(27,28)29/h2-14H,1H3,(H,30,36)(H2,33,34,35)
InChIKeyICBXNHMLVADIHW-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.93
Rot. Bonds6

About N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide (PubChem CID 22040949) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
PubChem CID22040949
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C26H19F3N6O2/c1-30-24(36)23-13-18(7-10-32-23)37-17-5-6-21-22(12-17)35-25(34-21)33-16-4-2-3-15(11-16)19-8-9-31-14-20(19)26(27,28)29/h2-14H,1H3,(H,30,36)(H2,33,34,35)
InChIKeyICBXNHMLVADIHW-UHFFFAOYSA-N
XLogP5.93
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide (CID 22040949) is N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(-c5ccncc5C(F)(F)F)c4)[nH]c3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide?
The InChIKey is ICBXNHMLVADIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-30-24(36)23-13-18(7-10-32-23)37-17-5-6-21-22(12-17)35-25(34-21)33-16-4-2-3-15(11-16)19-8-9-31-14-20(19)26(27,28)29/h2-14H,1H3,(H,30,36)(H2,33,34,35).
What are the key properties of N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 22040949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).