N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide

C20H20FN5O — CID 24791226

IUPACN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc(C)n1
InChIInChI=1S/C20H20FN5O/c1-12-10-17(24-13(2)23-12)20(27)25-16-7-5-9-18-14(16)11-22-26(18)19-8-4-3-6-15(19)21/h3-4,6,8,10-11,16H,5,7,9H2,1-2H3,(H,25,27)
InChIKeyZLOKMVYLBQNNBQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.23
Rot. Bonds3

About N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide

N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 24791226) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID24791226
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc(C)n1
InChIInChI=1S/C20H20FN5O/c1-12-10-17(24-13(2)23-12)20(27)25-16-7-5-9-18-14(16)11-22-26(18)19-8-4-3-6-15(19)21/h3-4,6,8,10-11,16H,5,7,9H2,1-2H3,(H,25,27)
InChIKeyZLOKMVYLBQNNBQ-UHFFFAOYSA-N
XLogP3.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide (CID 24791226) is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc(C)n1.
What is the InChIKey of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is ZLOKMVYLBQNNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-12-10-17(24-13(2)23-12)20(27)25-16-7-5-9-18-14(16)11-22-26(18)19-8-4-3-6-15(19)21/h3-4,6,8,10-11,16H,5,7,9H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide?
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 24791226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).