1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C26H29F2N7O2 — CID 168772329

About 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 168772329) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
• PubChem CID: 168772329
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
• SMILES: COc1nc(NC2C[C@@H]3CN(C(C)=O)C[C@@H]3C2)nc2[nH]cc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
• InChI: InChI=1S/C26H29F2N7O2/c1-13-30-20-5-4-15(8-21(20)35(13)12-22(27)28)19-9-29-24-23(19)25(37-3)33-26(32-24)31-18-6-16-10-34(14(2)36)11-17(16)7-18/h4-5,8-9,16-18,22H,6-7,10-12H2,1-3H3,(H2,29,31,32,33)/t16-,17+,18?
• InChIKey: HVAFGZNJZCHXRD-JWTNVVGKSA-N
• XLogP: 4.23
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?

The IUPAC name of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 168772329) is 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

What is the SMILES notation for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?

The canonical SMILES for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is COc1nc(NC2C[C@@H]3CN(C(C)=O)C[C@@H]3C2)nc2[nH]cc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.

What is the InChIKey of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?

The InChIKey is HVAFGZNJZCHXRD-JWTNVVGKSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-13-30-20-5-4-15(8-21(20)35(13)12-22(27)28)19-9-29-24-23(19)25(37-3)33-26(32-24)31-18-6-16-10-34(14(2)36)11-17(16)7-18/h4-5,8-9,16-18,22H,6-7,10-12H2,1-3H3,(H2,29,31,32,33)/t16-,17+,18?.

What are the key properties of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?

1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 509.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 168772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).