N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

C20H21FN6O2 — CID 163276820

IUPACN-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OC1CNC1
InChIInChI=1S/C20H21FN6O2/c1-11-18(12(2)24-10-23-11)15-6-13(4-5-17(15)29-14-7-22-8-14)26-20(28)19-16(21)9-25-27(19)3/h4-6,9-10,14,22H,7-8H2,1-3H3,(H,26,28)
InChIKeyYWLHLDHTNQERJI-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.24
Rot. Bonds5

About N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (PubChem CID 163276820) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
PubChem CID163276820
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC NameN-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OC1CNC1
InChIInChI=1S/C20H21FN6O2/c1-11-18(12(2)24-10-23-11)15-6-13(4-5-17(15)29-14-7-22-8-14)26-20(28)19-16(21)9-25-27(19)3/h4-6,9-10,14,22H,7-8H2,1-3H3,(H,26,28)
InChIKeyYWLHLDHTNQERJI-UHFFFAOYSA-N
XLogP2.24
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (CID 163276820) is N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OC1CNC1.
What is the InChIKey of N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The InChIKey is YWLHLDHTNQERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11-18(12(2)24-10-23-11)15-6-13(4-5-17(15)29-14-7-22-8-14)26-20(28)19-16(21)9-25-27(19)3/h4-6,9-10,14,22H,7-8H2,1-3H3,(H,26,28).
What are the key properties of N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163276820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).