(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine

C20H17F3N6 — CID 74762859

IUPAC(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine
SMILESCc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C4)n[nH]1
InChIInChI=1S/C20H17F3N6/c1-9-25-20(28-27-9)10-2-3-29-18-8-16(24)12(6-17(18)26-19(29)4-10)11-5-14(22)15(23)7-13(11)21/h2-5,7,12,16H,6,8,24H2,1H3,(H,25,27,28)/t12-,16+/m1/s1
InChIKeySURCKAGHZNYZKR-WBMJQRKESA-N
MW398.39 g/mol
LogP3.05
Rot. Bonds2

About (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine

(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine (PubChem CID 74762859) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine.

Molecular Properties

Compound Name(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine
PubChem CID74762859
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine
SMILESCc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C4)n[nH]1
InChIInChI=1S/C20H17F3N6/c1-9-25-20(28-27-9)10-2-3-29-18-8-16(24)12(6-17(18)26-19(29)4-10)11-5-14(22)15(23)7-13(11)21/h2-5,7,12,16H,6,8,24H2,1H3,(H,25,27,28)/t12-,16+/m1/s1
InChIKeySURCKAGHZNYZKR-WBMJQRKESA-N
XLogP3.05
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine?
The IUPAC name of (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine (CID 74762859) is (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine.
What is the SMILES notation for (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine?
The canonical SMILES for (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine is Cc1nc(-c2ccn3c4c(nc3c2)C[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C4)n[nH]1.
What is the InChIKey of (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine?
The InChIKey is SURCKAGHZNYZKR-WBMJQRKESA-N. The full InChI is InChI=1S/C20H17F3N6/c1-9-25-20(28-27-9)10-2-3-29-18-8-16(24)12(6-17(18)26-19(29)4-10)11-5-14(22)15(23)7-13(11)21/h2-5,7,12,16H,6,8,24H2,1H3,(H,25,27,28)/t12-,16+/m1/s1.
What are the key properties of (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine?
(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine has a molecular weight of 398.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine is sourced from PubChem (CID 74762859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).