1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine

C23H21F2N5O — CID 45194330

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
SMILESCc1c(C(C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O/c1-15(20-14-29-30(16(20)2)22-9-6-18(24)12-21(22)25)28-13-17-4-7-19(8-5-17)31-23-26-10-3-11-27-23/h3-12,14-15,28H,13H2,1-2H3
InChIKeyFQLGWIUJWVPYMJ-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.89
Rot. Bonds7

About 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine (PubChem CID 45194330) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
PubChem CID45194330
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
SMILESCc1c(C(C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O/c1-15(20-14-29-30(16(20)2)22-9-6-18(24)12-21(22)25)28-13-17-4-7-19(8-5-17)31-23-26-10-3-11-27-23/h3-12,14-15,28H,13H2,1-2H3
InChIKeyFQLGWIUJWVPYMJ-UHFFFAOYSA-N
XLogP4.89
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine (CID 45194330) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine is Cc1c(C(C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is FQLGWIUJWVPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-15(20-14-29-30(16(20)2)22-9-6-18(24)12-21(22)25)28-13-17-4-7-19(8-5-17)31-23-26-10-3-11-27-23/h3-12,14-15,28H,13H2,1-2H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 421.45 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 45194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).