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

C22H17FIN5O — CID 71746257

IUPAC2-[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)c4ccccc43)nc(I)c21
InChIInChI=1S/C22H17FIN5O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H,25,26,27,30)
InChIKeyKQPYXXVLNFSPFT-UHFFFAOYSA-N
MW513.31 g/mol
LogP4.38
Rot. Bonds3

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

2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71746257) has the molecular formula C22H17FIN5O and a molecular weight of 513.31 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71746257
Molecular FormulaC22H17FIN5O
Molecular Weight513.31 g/mol
Exact Mass513.05
IUPAC Name2-[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)c4ccccc43)nc(I)c21
InChIInChI=1S/C22H17FIN5O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H,25,26,27,30)
InChIKeyKQPYXXVLNFSPFT-UHFFFAOYSA-N
XLogP4.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.38
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-[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-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71746257) is 2-[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-[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-[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)c4ccccc43)nc(I)c21.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is KQPYXXVLNFSPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FIN5O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H,25,26,27,30).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[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 513.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 71746257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).