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

C24H24FN7O — CID 118072833

IUPAC1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)[C@H](F)C1
InChIInChI=1S/C24H24FN7O/c1-16(33)31-7-6-23(22(25)15-31)32-14-21(12-29-32)19-9-26-24(27-10-19)18-5-3-4-17(8-18)20-11-28-30(2)13-20/h3-5,8-14,22-23H,6-7,15H2,1-2H3/t22-,23+/m1/s1
InChIKeySMEUMCJBHKTKTJ-PKTZIBPZSA-N
MW445.50 g/mol
LogP3.54
Rot. Bonds4

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

1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 118072833) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID118072833
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)[C@H](F)C1
InChIInChI=1S/C24H24FN7O/c1-16(33)31-7-6-23(22(25)15-31)32-14-21(12-29-32)19-9-26-24(27-10-19)18-5-3-4-17(8-18)20-11-28-30(2)13-20/h3-5,8-14,22-23H,6-7,15H2,1-2H3/t22-,23+/m1/s1
InChIKeySMEUMCJBHKTKTJ-PKTZIBPZSA-N
XLogP3.54
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 118072833) is 1-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is SMEUMCJBHKTKTJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-16(33)31-7-6-23(22(25)15-31)32-14-21(12-29-32)19-9-26-24(27-10-19)18-5-3-4-17(8-18)20-11-28-30(2)13-20/h3-5,8-14,22-23H,6-7,15H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 445.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).