4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H22FN3O3S — CID 136760349

IUPAC4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C18H22FN3O3S/c1-11(2)26(24,25)22-9-14(13-6-4-5-7-16(13)19)15(10-22)17-8-18(23)21-12(3)20-17/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,21,23)/t14-,15+/m0/s1
InChIKeyCOISYHMBLKGJAQ-LSDHHAIUSA-N
MW379.46 g/mol
LogP2.14
Rot. Bonds4

About 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760349) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760349
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C18H22FN3O3S/c1-11(2)26(24,25)22-9-14(13-6-4-5-7-16(13)19)15(10-22)17-8-18(23)21-12(3)20-17/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,21,23)/t14-,15+/m0/s1
InChIKeyCOISYHMBLKGJAQ-LSDHHAIUSA-N
XLogP2.14
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760349) is 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CN(S(=O)(=O)C(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is COISYHMBLKGJAQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-11(2)26(24,25)22-9-14(13-6-4-5-7-16(13)19)15(10-22)17-8-18(23)21-12(3)20-17/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,21,23)/t14-,15+/m0/s1.
What are the key properties of 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 379.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).