2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C23H27FN4O3S — CID 67456362

IUPAC2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C23H27FN4O3S/c1-15-10-16(2)14-27(13-15)32(30,31)19-8-9-22(25-12-19)28-23(29)20(17(3)26-28)11-18-6-4-5-7-21(18)24/h4-9,12,15-16,26H,10-11,13-14H2,1-3H3/t15-,16+
InChIKeyTWADPCAXZGNFBV-IYBDPMFKSA-N
MW458.56 g/mol
LogP3.27
Rot. Bonds5

About 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 67456362) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID67456362
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C23H27FN4O3S/c1-15-10-16(2)14-27(13-15)32(30,31)19-8-9-22(25-12-19)28-23(29)20(17(3)26-28)11-18-6-4-5-7-21(18)24/h4-9,12,15-16,26H,10-11,13-14H2,1-3H3/t15-,16+
InChIKeyTWADPCAXZGNFBV-IYBDPMFKSA-N
XLogP3.27
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 67456362) is 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1ccccc1F.
What is the InChIKey of 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is TWADPCAXZGNFBV-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-15-10-16(2)14-27(13-15)32(30,31)19-8-9-22(25-12-19)28-23(29)20(17(3)26-28)11-18-6-4-5-7-21(18)24/h4-9,12,15-16,26H,10-11,13-14H2,1-3H3/t15-,16+.
What are the key properties of 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 458.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 67456362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).