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

C24H20ClF5N8O5 — CID 140793104

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

ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 140793104) has the molecular formula C24H20ClF5N8O5 and a molecular weight of 630.92 g/mol. Its IUPAC name is ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate
• PubChem CID: 140793104
• Molecular Formula: C24H20ClF5N8O5
• Molecular Weight: 630.92 g/mol
• Exact Mass: 630.12
• IUPAC Name: ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1nc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)oc1=O
• InChI: InChI=1S/C24H20ClF5N8O5/c1-3-42-13(39)9-38-21(41)43-20(36-38)22(2)14-16(31)32-18(33-17(14)34-19(22)40)15-11-5-4-10(25)8-12(11)37(35-15)7-6-23(26,27)24(28,29)30/h4-5,8H,3,6-7,9H2,1-2H3,(H3,31,32,33,34,40)
• InChIKey: VRTXHMFGRUBMSN-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.92
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 140793104) is ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate is CCOC(=O)Cn1nc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)oc1=O.

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

The InChIKey is VRTXHMFGRUBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5N8O5/c1-3-42-13(39)9-38-21(41)43-20(36-38)22(2)14-16(31)32-18(33-17(14)34-19(22)40)15-11-5-4-10(25)8-12(11)37(35-15)7-6-23(26,27)24(28,29)30/h4-5,8H,3,6-7,9H2,1-2H3,(H3,31,32,33,34,40).

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

ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 630.92 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 140793104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).