N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

C22H25FN6O2 — CID 163276967

IUPACN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OCCN1CCC1
InChIInChI=1S/C22H25FN6O2/c1-14-20(15(2)25-13-24-14)17-11-16(27-22(30)21-18(23)12-26-28(21)3)5-6-19(17)31-10-9-29-7-4-8-29/h5-6,11-13H,4,7-10H2,1-3H3,(H,27,30)
InChIKeyKBRKPYJOFHKMNZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.97
Rot. Bonds7

About N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide

N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (PubChem CID 163276967) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
PubChem CID163276967
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OCCN1CCC1
InChIInChI=1S/C22H25FN6O2/c1-14-20(15(2)25-13-24-14)17-11-16(27-22(30)21-18(23)12-26-28(21)3)5-6-19(17)31-10-9-29-7-4-8-29/h5-6,11-13H,4,7-10H2,1-3H3,(H,27,30)
InChIKeyKBRKPYJOFHKMNZ-UHFFFAOYSA-N
XLogP2.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide (CID 163276967) is N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)c2c(F)cnn2C)ccc1OCCN1CCC1.
What is the InChIKey of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
The InChIKey is KBRKPYJOFHKMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-14-20(15(2)25-13-24-14)17-11-16(27-22(30)21-18(23)12-26-28(21)3)5-6-19(17)31-10-9-29-7-4-8-29/h5-6,11-13H,4,7-10H2,1-3H3,(H,27,30).
What are the key properties of N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide?
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-fluoro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163276967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).