1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C24H23F2N7O — CID 72943780

IUPAC1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C(F)(F)C1
InChIInChI=1S/C24H23F2N7O/c1-16(34)32-7-6-22(24(25,26)15-32)33-14-21(12-30-33)19-9-27-23(28-10-19)18-5-3-4-17(8-18)20-11-29-31(2)13-20/h3-5,8-14,22H,6-7,15H2,1-2H3
InChIKeyPRGCYPVXKIEXIW-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.84
Rot. Bonds4

About 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 72943780) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID72943780
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C(F)(F)C1
InChIInChI=1S/C24H23F2N7O/c1-16(34)32-7-6-22(24(25,26)15-32)33-14-21(12-30-33)19-9-27-23(28-10-19)18-5-3-4-17(8-18)20-11-29-31(2)13-20/h3-5,8-14,22H,6-7,15H2,1-2H3
InChIKeyPRGCYPVXKIEXIW-UHFFFAOYSA-N
XLogP3.84
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 72943780) is 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C(F)(F)C1.
What is the InChIKey of 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is PRGCYPVXKIEXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-16(34)32-7-6-22(24(25,26)15-32)33-14-21(12-30-33)19-9-27-23(28-10-19)18-5-3-4-17(8-18)20-11-29-31(2)13-20/h3-5,8-14,22H,6-7,15H2,1-2H3.
What are the key properties of 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 463.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72943780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).