3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C25H24FN5O4 — CID 23649343

IUPAC3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cc(Oc3cc(-c4cnn(C)c4)ncn3)ccc2F)c1
InChIInChI=1S/C25H24FN5O4/c1-4-33-19-8-16(9-20(10-19)34-5-2)25(32)30-23-11-18(6-7-21(23)26)35-24-12-22(27-15-28-24)17-13-29-31(3)14-17/h6-15H,4-5H2,1-3H3,(H,30,32)
InChIKeyCBSYSMCINNFKQS-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.86
Rot. Bonds9

About 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide

3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 23649343) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID23649343
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cc(Oc3cc(-c4cnn(C)c4)ncn3)ccc2F)c1
InChIInChI=1S/C25H24FN5O4/c1-4-33-19-8-16(9-20(10-19)34-5-2)25(32)30-23-11-18(6-7-21(23)26)35-24-12-22(27-15-28-24)17-13-29-31(3)14-17/h6-15H,4-5H2,1-3H3,(H,30,32)
InChIKeyCBSYSMCINNFKQS-UHFFFAOYSA-N
XLogP4.86
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 23649343) is 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide is CCOc1cc(OCC)cc(C(=O)Nc2cc(Oc3cc(-c4cnn(C)c4)ncn3)ccc2F)c1.
What is the InChIKey of 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is CBSYSMCINNFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-4-33-19-8-16(9-20(10-19)34-5-2)25(32)30-23-11-18(6-7-21(23)26)35-24-12-22(27-15-28-24)17-13-29-31(3)14-17/h6-15H,4-5H2,1-3H3,(H,30,32).
What are the key properties of 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 477.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 23649343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).