6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C21H18ClF5N6O2 — CID 155143040

About 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155143040) has the molecular formula C21H18ClF5N6O2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 155143040
• Molecular Formula: C21H18ClF5N6O2
• Molecular Weight: 516.86 g/mol
• Exact Mass: 516.11
• IUPAC Name: 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3c(Cl)cc(F)cc32)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H17ClF2N6.C2HF3O2/c20-14-5-12(21)6-17-18(14)26-19(27-4-3-15(22)16(24)10-27)28(17)9-13-2-1-11(7-23)8-25-13;3-2(4,5)1(6)7/h1-2,5-6,8,15-16H,3-4,9-10,24H2;(H,6,7)/t15-,16-;/m1./s1
• InChIKey: GVFXCBWMURGIDG-QNBGGDODSA-N
• XLogP: 3.65
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 155143040) is 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3c(Cl)cc(F)cc32)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is GVFXCBWMURGIDG-QNBGGDODSA-N. The full InChI is InChI=1S/C19H17ClF2N6.C2HF3O2/c20-14-5-12(21)6-17-18(14)26-19(27-4-3-15(22)16(24)10-27)28(17)9-13-2-1-11(7-23)8-25-13;3-2(4,5)1(6)7/h1-2,5-6,8,15-16H,3-4,9-10,24H2;(H,6,7)/t15-,16-;/m1./s1.

What are the key properties of 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 516.86 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155143040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).