ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate

C26H29F5N4O5 — CID 155687789

About ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate

ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate (PubChem CID 155687789) has the molecular formula C26H29F5N4O5 and a molecular weight of 572.53 g/mol. Its IUPAC name is ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
• PubChem CID: 155687789
• Molecular Formula: C26H29F5N4O5
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.21
• IUPAC Name: ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)c1nc2c(c(N[C@H](C)c3cccc(C(F)F)c3F)n1)CN(C(=O)C1(OC)CCOCC1)C2
• InChI: InChI=1S/C26H29F5N4O5/c1-4-40-24(37)26(30,31)22-33-18-13-35(23(36)25(38-3)8-10-39-11-9-25)12-17(18)21(34-22)32-14(2)15-6-5-7-16(19(15)27)20(28)29/h5-7,14,20H,4,8-13H2,1-3H3,(H,32,33,34)/t14-/m1/s1
• InChIKey: ZIWLTHJEIIVWFV-CQSZACIVSA-N
• XLogP: 4.42
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate?

The IUPAC name of ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate (CID 155687789) is ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate.

What is the SMILES notation for ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate?

The canonical SMILES for ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1nc2c(c(N[C@H](C)c3cccc(C(F)F)c3F)n1)CN(C(=O)C1(OC)CCOCC1)C2.

What is the InChIKey of ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate?

The InChIKey is ZIWLTHJEIIVWFV-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29F5N4O5/c1-4-40-24(37)26(30,31)22-33-18-13-35(23(36)25(38-3)8-10-39-11-9-25)12-17(18)21(34-22)32-14(2)15-6-5-7-16(19(15)27)20(28)29/h5-7,14,20H,4,8-13H2,1-3H3,(H,32,33,34)/t14-/m1/s1.

What are the key properties of ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate?

ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate has a molecular weight of 572.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 155687789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).