[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone

C26H28F3N7O — CID 168774027

About [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone

[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone (PubChem CID 168774027) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 168774027
• Molecular Formula: C26H28F3N7O
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.23
• IUPAC Name: [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1nc2c(F)cc(-c3c[nH]c4nc(NC5CC(C)(C(=O)N6CCCC6)C5)ncc34)cc2n1CC(F)F
• InChI: InChI=1S/C26H28F3N7O/c1-14-32-22-19(27)7-15(8-20(22)36(14)13-21(28)29)17-11-30-23-18(17)12-31-25(34-23)33-16-9-26(2,10-16)24(37)35-5-3-4-6-35/h7-8,11-12,16,21H,3-6,9-10,13H2,1-2H3,(H2,30,31,33,34)
• InChIKey: CLCDESOKUDKODG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone (CID 168774027) is [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone is Cc1nc2c(F)cc(-c3c[nH]c4nc(NC5CC(C)(C(=O)N6CCCC6)C5)ncc34)cc2n1CC(F)F.

What is the InChIKey of [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The InChIKey is CLCDESOKUDKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-14-32-22-19(27)7-15(8-20(22)36(14)13-21(28)29)17-11-30-23-18(17)12-31-25(34-23)33-16-9-26(2,10-16)24(37)35-5-3-4-6-35/h7-8,11-12,16,21H,3-6,9-10,13H2,1-2H3,(H2,30,31,33,34).

What are the key properties of [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone has a molecular weight of 511.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168774027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).