4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C20H17F6N7O2 — CID 89438464

IUPAC4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)C1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21
InChIInChI=1S/C20H17F6N7O2/c1-18(15(34)28-2)12-13(27)29-17(31-14(12)30-16(18)35)33-11-4-3-8(21)7-9(11)10(32-33)5-6-19(22,23)20(24,25)26/h3-4,7H,5-6H2,1-2H3,(H,28,34)(H3,27,29,30,31,35)
InChIKeyOOGCZDYNCXBSDM-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.62
Rot. Bonds5

About 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 89438464) has the molecular formula C20H17F6N7O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID89438464
Molecular FormulaC20H17F6N7O2
Molecular Weight501.39 g/mol
Exact Mass501.13
IUPAC Name4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)C1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21
InChIInChI=1S/C20H17F6N7O2/c1-18(15(34)28-2)12-13(27)29-17(31-14(12)30-16(18)35)33-11-4-3-8(21)7-9(11)10(32-33)5-6-19(22,23)20(24,25)26/h3-4,7H,5-6H2,1-2H3,(H,28,34)(H3,27,29,30,31,35)
InChIKeyOOGCZDYNCXBSDM-UHFFFAOYSA-N
XLogP2.62
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.62
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-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 89438464) is 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CNC(=O)C1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is OOGCZDYNCXBSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O2/c1-18(15(34)28-2)12-13(27)29-17(31-14(12)30-16(18)35)33-11-4-3-8(21)7-9(11)10(32-33)5-6-19(22,23)20(24,25)26/h3-4,7H,5-6H2,1-2H3,(H,28,34)(H3,27,29,30,31,35).
What are the key properties of 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-N,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 89438464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).