(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one

C22H21F2N5O2 — CID 145047090

IUPAC(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CC[C@H](C)C(=O)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H21F2N5O2/c1-13-7-8-28(12-20(13)31)22-17(24)10-25-21(26-22)18-9-19(14(2)30)29(27-18)11-15-5-3-4-6-16(15)23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNYHCQKWCGQGPFF-ZDUSSCGKSA-N
MW425.44 g/mol
LogP3.28
Rot. Bonds5

About (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one

(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one (PubChem CID 145047090) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one.

Molecular Properties

Compound Name(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
PubChem CID145047090
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CC[C@H](C)C(=O)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H21F2N5O2/c1-13-7-8-28(12-20(13)31)22-17(24)10-25-21(26-22)18-9-19(14(2)30)29(27-18)11-15-5-3-4-6-16(15)23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNYHCQKWCGQGPFF-ZDUSSCGKSA-N
XLogP3.28
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one?
The IUPAC name of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one (CID 145047090) is (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one.
What is the SMILES notation for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one?
The canonical SMILES for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one is CC(=O)c1cc(-c2ncc(F)c(N3CC[C@H](C)C(=O)C3)n2)nn1Cc1ccccc1F.
What is the InChIKey of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one?
The InChIKey is NYHCQKWCGQGPFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-13-7-8-28(12-20(13)31)22-17(24)10-25-21(26-22)18-9-19(14(2)30)29(27-18)11-15-5-3-4-6-16(15)23/h3-6,9-10,13H,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one?
(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one has a molecular weight of 425.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one is sourced from PubChem (CID 145047090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).