4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C19H14F6N6O3 — CID 118659119

IUPAC4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(C(=O)O)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C19H14F6N6O3/c1-17(16(33)34)10-12(26)28-14(29-13(10)30-15(17)32)11-8-3-2-7(20)6-31(8)9(27-11)4-5-18(21,22)19(23,24)25/h2-3,6H,4-5H2,1H3,(H,33,34)(H3,26,28,29,30,32)
InChIKeyWBRBKZMKFYNHPH-UHFFFAOYSA-N
MW488.35 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 118659119) has the molecular formula C19H14F6N6O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID118659119
Molecular FormulaC19H14F6N6O3
Molecular Weight488.35 g/mol
Exact Mass488.10
IUPAC Name4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(C(=O)O)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(F)ccc34)nc(N)c21
InChIInChI=1S/C19H14F6N6O3/c1-17(16(33)34)10-12(26)28-14(29-13(10)30-15(17)32)11-8-3-2-7(20)6-31(8)9(27-11)4-5-18(21,22)19(23,24)25/h2-3,6H,4-5H2,1H3,(H,33,34)(H3,26,28,29,30,32)
InChIKeyWBRBKZMKFYNHPH-UHFFFAOYSA-N
XLogP2.94
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 118659119) is 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CC1(C(=O)O)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(F)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WBRBKZMKFYNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N6O3/c1-17(16(33)34)10-12(26)28-14(29-13(10)30-15(17)32)11-8-3-2-7(20)6-31(8)9(27-11)4-5-18(21,22)19(23,24)25/h2-3,6H,4-5H2,1H3,(H,33,34)(H3,26,28,29,30,32).
What are the key properties of 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 488.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118659119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).