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

C22H16ClF3N6O — CID 46209557

IUPAC4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-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(N)c21
InChIInChI=1S/C22H16ClF3N6O/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,(H3,27,28,29,30,33)
InChIKeyGTDUMDPQHXDMIF-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.29
Rot. Bonds3

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

4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46209557) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46209557
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC Name4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-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(N)c21
InChIInChI=1S/C22H16ClF3N6O/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,(H3,27,28,29,30,33)
InChIKeyGTDUMDPQHXDMIF-UHFFFAOYSA-N
XLogP4.29
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46209557) is 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-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(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GTDUMDPQHXDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O/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,(H3,27,28,29,30,33).
What are the key properties of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 472.86 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46209557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).