[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid

C19H15ClF5N7O3 — CID 89438199

IUPAC[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid
SMILESCC1(NC(=O)O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C19H15ClF5N7O3/c1-17(30-16(34)35)10-12(26)27-14(28-13(10)29-15(17)33)11-8-3-2-7(20)6-9(8)32(31-11)5-4-18(21,22)19(23,24)25/h2-3,6,30H,4-5H2,1H3,(H,34,35)(H3,26,27,28,29,33)
InChIKeyPJYXZEYXKBQDJG-UHFFFAOYSA-N
MW519.82 g/mol
LogP3.75
Rot. Bonds5

About [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid

[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid (PubChem CID 89438199) has the molecular formula C19H15ClF5N7O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid
PubChem CID89438199
Molecular FormulaC19H15ClF5N7O3
Molecular Weight519.82 g/mol
Exact Mass519.08
IUPAC Name[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid
SMILESCC1(NC(=O)O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C19H15ClF5N7O3/c1-17(30-16(34)35)10-12(26)27-14(28-13(10)29-15(17)33)11-8-3-2-7(20)6-9(8)32(31-11)5-4-18(21,22)19(23,24)25/h2-3,6,30H,4-5H2,1H3,(H,34,35)(H3,26,27,28,29,33)
InChIKeyPJYXZEYXKBQDJG-UHFFFAOYSA-N
XLogP3.75
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.82
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid?
The IUPAC name of [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid (CID 89438199) is [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid is CC1(NC(=O)O)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid?
The InChIKey is PJYXZEYXKBQDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF5N7O3/c1-17(30-16(34)35)10-12(26)27-14(28-13(10)29-15(17)33)11-8-3-2-7(20)6-9(8)32(31-11)5-4-18(21,22)19(23,24)25/h2-3,6,30H,4-5H2,1H3,(H,34,35)(H3,26,27,28,29,33).
What are the key properties of [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid?
[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid has a molecular weight of 519.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 89438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).