2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C20H18F2N4O — CID 136681607

IUPAC2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)[nH]1
InChIInChI=1S/C20H18F2N4O/c21-16-4-3-13(8-17(16)22)11-26-7-5-15(12-26)20-24-18(9-19(27)25-20)14-2-1-6-23-10-14/h1-4,6,8-10,15H,5,7,11-12H2,(H,24,25,27)/t15-/m0/s1
InChIKeyVAGBXCDQHNZRLP-HNNXBMFYSA-N
MW368.39 g/mol
LogP3.10
Rot. Bonds4

About 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136681607) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136681607
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)[nH]1
InChIInChI=1S/C20H18F2N4O/c21-16-4-3-13(8-17(16)22)11-26-7-5-15(12-26)20-24-18(9-19(27)25-20)14-2-1-6-23-10-14/h1-4,6,8-10,15H,5,7,11-12H2,(H,24,25,27)/t15-/m0/s1
InChIKeyVAGBXCDQHNZRLP-HNNXBMFYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136681607) is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccnc2)nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)[nH]1.
What is the InChIKey of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is VAGBXCDQHNZRLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c21-16-4-3-13(8-17(16)22)11-26-7-5-15(12-26)20-24-18(9-19(27)25-20)14-2-1-6-23-10-14/h1-4,6,8-10,15H,5,7,11-12H2,(H,24,25,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 368.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136681607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).