5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine

C23H28F3N7 — CID 177156302

IUPAC5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine
SMILESCN1CCC[C@@H](F)C1.Cc1nc(N)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12
InChIInChI=1S/C17H16F2N6.C6H12FN/c1-9-16-12(3-5-25(16)23-17(20)21-9)11-7-13(19)15-14(8-11)24(6-4-18)10(2)22-15;1-8-4-2-3-6(7)5-8/h3,5,7-8H,4,6H2,1-2H3,(H2,20,23);6H,2-5H2,1H3/t;6-/m.1/s1
InChIKeySDNJFRDWWXPCGN-FCXZQVPUSA-N
MW459.52 g/mol
LogP4.10
Rot. Bonds3

About 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine

5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine (PubChem CID 177156302) has the molecular formula C23H28F3N7 and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine.

Molecular Properties

Compound Name5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine
PubChem CID177156302
Molecular FormulaC23H28F3N7
Molecular Weight459.52 g/mol
Exact Mass459.24
IUPAC Name5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine
SMILESCN1CCC[C@@H](F)C1.Cc1nc(N)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12
InChIInChI=1S/C17H16F2N6.C6H12FN/c1-9-16-12(3-5-25(16)23-17(20)21-9)11-7-13(19)15-14(8-11)24(6-4-18)10(2)22-15;1-8-4-2-3-6(7)5-8/h3,5,7-8H,4,6H2,1-2H3,(H2,20,23);6H,2-5H2,1H3/t;6-/m.1/s1
InChIKeySDNJFRDWWXPCGN-FCXZQVPUSA-N
XLogP4.10
TPSA77.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine?
The IUPAC name of 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine (CID 177156302) is 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine.
What is the SMILES notation for 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine?
The canonical SMILES for 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine is CN1CCC[C@@H](F)C1.Cc1nc(N)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12.
What is the InChIKey of 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine?
The InChIKey is SDNJFRDWWXPCGN-FCXZQVPUSA-N. The full InChI is InChI=1S/C17H16F2N6.C6H12FN/c1-9-16-12(3-5-25(16)23-17(20)21-9)11-7-13(19)15-14(8-11)24(6-4-18)10(2)22-15;1-8-4-2-3-6(7)5-8/h3,5,7-8H,4,6H2,1-2H3,(H2,20,23);6H,2-5H2,1H3/t;6-/m.1/s1.
What are the key properties of 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine?
5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine has a molecular weight of 459.52 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine is sourced from PubChem (CID 177156302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).