[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

C27H31F2N7O — CID 168772615

About [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 168772615) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 168772615
• Molecular Formula: C27H31F2N7O
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.26
• IUPAC Name: [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(NC5CCC(C(=O)N6CCCC6)CC5)ncc34)cc2n1CC(F)F
• InChI: InChI=1S/C27H31F2N7O/c1-16-32-22-9-6-18(12-23(22)36(16)15-24(28)29)20-13-30-25-21(20)14-31-27(34-25)33-19-7-4-17(5-8-19)26(37)35-10-2-3-11-35/h6,9,12-14,17,19,24H,2-5,7-8,10-11,15H2,1H3,(H2,30,31,33,34)
• InChIKey: WJFPSXQSSMOSBJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 168772615) is [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is Cc1nc2ccc(-c3c[nH]c4nc(NC5CCC(C(=O)N6CCCC6)CC5)ncc34)cc2n1CC(F)F.

What is the InChIKey of [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The InChIKey is WJFPSXQSSMOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-16-32-22-9-6-18(12-23(22)36(16)15-24(28)29)20-13-30-25-21(20)14-31-27(34-25)33-19-7-4-17(5-8-19)26(37)35-10-2-3-11-35/h6,9,12-14,17,19,24H,2-5,7-8,10-11,15H2,1H3,(H2,30,31,33,34).

What are the key properties of [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 507.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168772615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).