4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine

C20H13F4N5O2 — CID 118094635

IUPAC4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCc1nc2ccccc2n1-c1cc(F)cc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H13F4N5O2/c1-11-25-14-4-2-3-5-16(14)28(11)19-10-13(21)9-18(27-19)26-15-7-6-12(20(22,23)24)8-17(15)29(30)31/h2-10H,1H3,(H,26,27)
InChIKeyHDENLGYNNYWPTB-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.54
Rot. Bonds4

About 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine

4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 118094635) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID118094635
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCc1nc2ccccc2n1-c1cc(F)cc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H13F4N5O2/c1-11-25-14-4-2-3-5-16(14)28(11)19-10-13(21)9-18(27-19)26-15-7-6-12(20(22,23)24)8-17(15)29(30)31/h2-10H,1H3,(H,26,27)
InChIKeyHDENLGYNNYWPTB-UHFFFAOYSA-N
XLogP5.54
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine (CID 118094635) is 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine is Cc1nc2ccccc2n1-c1cc(F)cc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is HDENLGYNNYWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c1-11-25-14-4-2-3-5-16(14)28(11)19-10-13(21)9-18(27-19)26-15-7-6-12(20(22,23)24)8-17(15)29(30)31/h2-10H,1H3,(H,26,27).
What are the key properties of 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine?
4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 431.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(2-methylbenzimidazol-1-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 118094635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).