2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide

C22H19FN6O3 — CID 123403537

IUPAC2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide
SMILESCc1ccnn1-c1cc(C(N)=O)nc(-c2ccc(F)c(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C22H19FN6O3/c1-13-6-9-25-29(13)18-12-17(19(24)30)26-20(27-18)15-3-4-16(23)14(11-15)5-7-22(32)8-10-28(2)21(22)31/h3-4,6,9,11-12,32H,8,10H2,1-2H3,(H2,24,30)
InChIKeyXLICOIBSYNDRJZ-UHFFFAOYSA-N
MW434.43 g/mol
LogP0.82
Rot. Bonds3

About 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide

2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide (PubChem CID 123403537) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide
PubChem CID123403537
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide
SMILESCc1ccnn1-c1cc(C(N)=O)nc(-c2ccc(F)c(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C22H19FN6O3/c1-13-6-9-25-29(13)18-12-17(19(24)30)26-20(27-18)15-3-4-16(23)14(11-15)5-7-22(32)8-10-28(2)21(22)31/h3-4,6,9,11-12,32H,8,10H2,1-2H3,(H2,24,30)
InChIKeyXLICOIBSYNDRJZ-UHFFFAOYSA-N
XLogP0.82
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US9605005, Example 54
CID 117923543
US9605005, Example 51
CID 117911755
US9605005, Example 53
CID 117912362
US9605005, Example 52
CID 117923525
4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-2-carboxamide
CID 117902249
US9605005, Example 81
CID 117911819
US9605005, Example 83
CID 117911843
US9605005, Example 55
CID 117923520
US9605005, Example 63
CID 117912027
US9605005, Example 18
CID 117912193
US9605005, Example 31
CID 117912218
US9605005, Example 75
CID 117923708

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide (CID 123403537) is 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide is Cc1ccnn1-c1cc(C(N)=O)nc(-c2ccc(F)c(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide?
The InChIKey is XLICOIBSYNDRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-13-6-9-25-29(13)18-12-17(19(24)30)26-20(27-18)15-3-4-16(23)14(11-15)5-7-22(32)8-10-28(2)21(22)31/h3-4,6,9,11-12,32H,8,10H2,1-2H3,(H2,24,30).
What are the key properties of 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide?
2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 123403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).