[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid

C22H19F3N4O3 — CID 44529230

IUPAC[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4ccc(CO)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O.C2HF3O2/c1-12-2-7-17-18(8-12)24-20(23-17)16-9-15(10-22-19(16)21)14-5-3-13(11-25)4-6-14;3-2(4,5)1(6)7/h2-10,25H,11H2,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyKJCZOVQPIHQNQQ-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.31
Rot. Bonds3

About [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid

[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 44529230) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid
PubChem CID44529230
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc(-c3cc(-c4ccc(CO)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O.C2HF3O2/c1-12-2-7-17-18(8-12)24-20(23-17)16-9-15(10-22-19(16)21)14-5-3-13(11-25)4-6-14;3-2(4,5)1(6)7/h2-10,25H,11H2,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyKJCZOVQPIHQNQQ-UHFFFAOYSA-N
XLogP4.31
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid (CID 44529230) is [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid is Cc1ccc2nc(-c3cc(-c4ccc(CO)cc4)cnc3N)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is KJCZOVQPIHQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.C2HF3O2/c1-12-2-7-17-18(8-12)24-20(23-17)16-9-15(10-22-19(16)21)14-5-3-13(11-25)4-6-14;3-2(4,5)1(6)7/h2-10,25H,11H2,1H3,(H2,21,22)(H,23,24);(H,6,7).
What are the key properties of [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid?
[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).