5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one

C23H23ClF2N8O3 — CID 89447213

About 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one

5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 89447213) has the molecular formula C23H23ClF2N8O3 and a molecular weight of 532.94 g/mol. Its IUPAC name is 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
• PubChem CID: 89447213
• Molecular Formula: C23H23ClF2N8O3
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.15
• IUPAC Name: 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
• SMILES: CC(C)n1nc(C2(C)C(=O)Nc3nc(-c4nn(CCC(C)(F)F)c5cc(Cl)ccc45)nc(N)c32)oc1=O
• InChI: InChI=1S/C23H23ClF2N8O3/c1-10(2)34-21(36)37-20(32-34)23(4)14-16(27)28-18(29-17(14)30-19(23)35)15-12-6-5-11(24)9-13(12)33(31-15)8-7-22(3,25)26/h5-6,9-10H,7-8H2,1-4H3,(H3,27,28,29,30,35)
• InChIKey: CXYUCMGRDCQDCE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 146.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (CID 89447213) is 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one is CC(C)n1nc(C2(C)C(=O)Nc3nc(-c4nn(CCC(C)(F)F)c5cc(Cl)ccc45)nc(N)c32)oc1=O.

What is the InChIKey of 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?

The InChIKey is CXYUCMGRDCQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N8O3/c1-10(2)34-21(36)37-20(32-34)23(4)14-16(27)28-18(29-17(14)30-19(23)35)15-12-6-5-11(24)9-13(12)33(31-15)8-7-22(3,25)26/h5-6,9-10H,7-8H2,1-4H3,(H3,27,28,29,30,35).

What are the key properties of 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?

5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 532.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-2-[6-chloro-1-(3,3-difluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 89447213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).