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

C22H14ClF3IN5O — CID 71746255

IUPAC2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(I)c21
InChIInChI=1S/C22H14ClF3IN5O/c1-22(2)16-18(27)28-21(30-19(16)29-20(22)33)32-15-6-3-9(23)7-11(15)14(31-32)8-10-12(24)4-5-13(25)17(10)26/h3-7H,8H2,1-2H3,(H,28,29,30,33)
InChIKeyHWTVZHWZAKEYCE-UHFFFAOYSA-N
MW583.74 g/mol
LogP5.31
Rot. Bonds3

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

2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71746255) has the molecular formula C22H14ClF3IN5O and a molecular weight of 583.74 g/mol. Its IUPAC name is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71746255
Molecular FormulaC22H14ClF3IN5O
Molecular Weight583.74 g/mol
Exact Mass582.99
IUPAC Name2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(I)c21
InChIInChI=1S/C22H14ClF3IN5O/c1-22(2)16-18(27)28-21(30-19(16)29-20(22)33)32-15-6-3-9(23)7-11(15)14(31-32)8-10-12(24)4-5-13(25)17(10)26/h3-7H,8H2,1-2H3,(H,28,29,30,33)
InChIKeyHWTVZHWZAKEYCE-UHFFFAOYSA-N
XLogP5.31
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71746255) is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)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-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(I)c21.
What is the InChIKey of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HWTVZHWZAKEYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3IN5O/c1-22(2)16-18(27)28-21(30-19(16)29-20(22)33)32-15-6-3-9(23)7-11(15)14(31-32)8-10-12(24)4-5-13(25)17(10)26/h3-7H,8H2,1-2H3,(H,28,29,30,33).
What are the key properties of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 583.74 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71746255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).