N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine

C19H14F3N5S — CID 169045895

IUPACN-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine
SMILESFC(F)(F)c1cc(SCc2nc3ccc(Nc4ccccn4)cc3[nH]2)ccn1
InChIInChI=1S/C19H14F3N5S/c20-19(21,22)16-10-13(6-8-23-16)28-11-18-26-14-5-4-12(9-15(14)27-18)25-17-3-1-2-7-24-17/h1-10H,11H2,(H,24,25)(H,26,27)
InChIKeyGJHFUWGOLASZFU-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.41
Rot. Bonds5

About N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine

N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine (PubChem CID 169045895) has the molecular formula C19H14F3N5S and a molecular weight of 401.42 g/mol. Its IUPAC name is N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine
PubChem CID169045895
Molecular FormulaC19H14F3N5S
Molecular Weight401.42 g/mol
Exact Mass401.09
IUPAC NameN-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine
SMILESFC(F)(F)c1cc(SCc2nc3ccc(Nc4ccccn4)cc3[nH]2)ccn1
InChIInChI=1S/C19H14F3N5S/c20-19(21,22)16-10-13(6-8-23-16)28-11-18-26-14-5-4-12(9-15(14)27-18)25-17-3-1-2-7-24-17/h1-10H,11H2,(H,24,25)(H,26,27)
InChIKeyGJHFUWGOLASZFU-UHFFFAOYSA-N
XLogP5.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine?
The IUPAC name of N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine (CID 169045895) is N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine is FC(F)(F)c1cc(SCc2nc3ccc(Nc4ccccn4)cc3[nH]2)ccn1.
What is the InChIKey of N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine?
The InChIKey is GJHFUWGOLASZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5S/c20-19(21,22)16-10-13(6-8-23-16)28-11-18-26-14-5-4-12(9-15(14)27-18)25-17-3-1-2-7-24-17/h1-10H,11H2,(H,24,25)(H,26,27).
What are the key properties of N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine?
N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine has a molecular weight of 401.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-2-yl-2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 169045895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).