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

C19H20FN3O2 — CID 136760335

IUPAC4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(C(=O)C3CC3)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C19H20FN3O2/c1-11-21-17(8-18(24)22-11)15-10-23(19(25)12-6-7-12)9-14(15)13-4-2-3-5-16(13)20/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,21,22,24)/t14-,15+/m0/s1
InChIKeyNBNDHWVITSUFNP-LSDHHAIUSA-N
MW341.39 g/mol
LogP2.34
Rot. Bonds3

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

4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760335) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760335
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CN(C(=O)C3CC3)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C19H20FN3O2/c1-11-21-17(8-18(24)22-11)15-10-23(19(25)12-6-7-12)9-14(15)13-4-2-3-5-16(13)20/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,21,22,24)/t14-,15+/m0/s1
InChIKeyNBNDHWVITSUFNP-LSDHHAIUSA-N
XLogP2.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760335) is 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CN(C(=O)C3CC3)C[C@H]2c2ccccc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NBNDHWVITSUFNP-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-11-21-17(8-18(24)22-11)15-10-23(19(25)12-6-7-12)9-14(15)13-4-2-3-5-16(13)20/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,21,22,24)/t14-,15+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 341.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).