5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C17H15Cl2FN6O — CID 175618879

IUPAC5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN(C)c1nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c(=O)n1C
InChIInChI=1S/C17H15Cl2FN6O/c1-24(2)17-22-15-11(16(27)25(17)3)9(6-21-15)8-4-5-10-12(13(8)18)14(19)26(7-20)23-10/h4-6,21H,7H2,1-3H3
InChIKeyJZJCPXTYMXUCCN-UHFFFAOYSA-N
MW409.25 g/mol
LogP3.58
Rot. Bonds3

About 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175618879) has the molecular formula C17H15Cl2FN6O and a molecular weight of 409.25 g/mol. Its IUPAC name is 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175618879
Molecular FormulaC17H15Cl2FN6O
Molecular Weight409.25 g/mol
Exact Mass408.07
IUPAC Name5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN(C)c1nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c(=O)n1C
InChIInChI=1S/C17H15Cl2FN6O/c1-24(2)17-22-15-11(16(27)25(17)3)9(6-21-15)8-4-5-10-12(13(8)18)14(19)26(7-20)23-10/h4-6,21H,7H2,1-3H3
InChIKeyJZJCPXTYMXUCCN-UHFFFAOYSA-N
XLogP3.58
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 175618879) is 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CN(C)c1nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c(=O)n1C.
What is the InChIKey of 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JZJCPXTYMXUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN6O/c1-24(2)17-22-15-11(16(27)25(17)3)9(6-21-15)8-4-5-10-12(13(8)18)14(19)26(7-20)23-10/h4-6,21H,7H2,1-3H3.
What are the key properties of 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 409.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-2-(dimethylamino)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175618879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).