(3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

C28H23F2N7O3 — CID 137387410

About (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

(3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 137387410) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 137387410
• Molecular Formula: C28H23F2N7O3
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.18
• IUPAC Name: (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1NCc2c(Nc3ccc(-c4cn[nH]c4)cc3)nc(-c3ccc4c(c3)CN(C(=O)OC3CC(F)(F)C3)C4)nc21
• InChI: InChI=1S/C28H23F2N7O3/c29-28(30)8-21(9-28)40-27(39)37-13-17-2-1-16(7-18(17)14-37)24-35-23-22(12-31-26(23)38)25(36-24)34-20-5-3-15(4-6-20)19-10-32-33-11-19/h1-7,10-11,21H,8-9,12-14H2,(H,31,38)(H,32,33)(H,34,35,36)
• InChIKey: SWUNGKAHXNPEDU-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (CID 137387410) is (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is O=C1NCc2c(Nc3ccc(-c4cn[nH]c4)cc3)nc(-c3ccc4c(c3)CN(C(=O)OC3CC(F)(F)C3)C4)nc21.

What is the InChIKey of (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is SWUNGKAHXNPEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c29-28(30)8-21(9-28)40-27(39)37-13-17-2-1-16(7-18(17)14-37)24-35-23-22(12-31-26(23)38)25(36-24)34-20-5-3-15(4-6-20)19-10-32-33-11-19/h1-7,10-11,21H,8-9,12-14H2,(H,31,38)(H,32,33)(H,34,35,36).

What are the key properties of (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?

(3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 137387410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).