1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile

C24H21F2N7O2 — CID 86580570

IUPAC1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C#N)c2C)c(F)c1
InChIInChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
InChIKeyVNVLBWOVSDGPGB-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.39
Rot. Bonds8

About 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile

1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile (PubChem CID 86580570) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile
PubChem CID86580570
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C#N)c2C)c(F)c1
InChIInChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
InChIKeyVNVLBWOVSDGPGB-UHFFFAOYSA-N
XLogP4.39
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
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[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
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2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile (CID 86580570) is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C#N)c2C)c(F)c1.
What is the InChIKey of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile?
The InChIKey is VNVLBWOVSDGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31).
What are the key properties of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile?
1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 86580570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).