4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

C27H17ClFN7O — CID 166821856

About 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 166821856) has the molecular formula C27H17ClFN7O and a molecular weight of 509.93 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 166821856
• Molecular Formula: C27H17ClFN7O
• Molecular Weight: 509.93 g/mol
• Exact Mass: 509.12
• IUPAC Name: 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nc4ccccc4[nH]3)cc(-c3ccc4ncnn4c3)cc21
• InChI: InChI=1S/C27H17ClFN7O/c28-19-7-6-16(29)11-17(19)25-24-18(26(37)35-25)9-15(14-5-8-23-30-13-31-36(23)12-14)10-22(24)34-27-32-20-3-1-2-4-21(20)33-27/h1-13,25H,(H,35,37)(H2,32,33,34)
• InChIKey: CZZBCIGLYSUANH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 166821856) is 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nc4ccccc4[nH]3)cc(-c3ccc4ncnn4c3)cc21.

What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is CZZBCIGLYSUANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFN7O/c28-19-7-6-16(29)11-17(19)25-24-18(26(37)35-25)9-15(14-5-8-23-30-13-31-36(23)12-14)10-22(24)34-27-32-20-3-1-2-4-21(20)33-27/h1-13,25H,(H,35,37)(H2,32,33,34).

What are the key properties of 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?

4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 509.93 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-ylamino)-3-(2-chloro-5-fluorophenyl)-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166821856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).