2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H16F2IN5O — CID 71746450

IUPAC2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nc(I)c21
InChIInChI=1S/C22H16F2IN5O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H,26,27,28,31)
InChIKeyUFDNKXQSCSXTMD-UHFFFAOYSA-N
MW531.30 g/mol
LogP4.52
Rot. Bonds3

About 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71746450) has the molecular formula C22H16F2IN5O and a molecular weight of 531.30 g/mol. Its IUPAC name is 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71746450
Molecular FormulaC22H16F2IN5O
Molecular Weight531.30 g/mol
Exact Mass531.04
IUPAC Name2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nc(I)c21
InChIInChI=1S/C22H16F2IN5O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H,26,27,28,31)
InChIKeyUFDNKXQSCSXTMD-UHFFFAOYSA-N
XLogP4.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71746450) is 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nc(I)c21.
What is the InChIKey of 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UFDNKXQSCSXTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2IN5O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H,26,27,28,31).
What are the key properties of 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 531.30 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71746450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).