(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C18H15F2N5O — CID 162784316

IUPAC(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1[C@H](Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24)/t13-/m0/s1
InChIKeySEPXXMMMGGURQS-ZDUSSCGKSA-N
MW355.35 g/mol
LogP2.74
Rot. Bonds4

About (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 162784316) has the molecular formula C18H15F2N5O and a molecular weight of 355.35 g/mol. Its IUPAC name is (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID162784316
Molecular FormulaC18H15F2N5O
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1[C@H](Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24)/t13-/m0/s1
InChIKeySEPXXMMMGGURQS-ZDUSSCGKSA-N
XLogP2.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 162784316) is (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1[C@H](Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is SEPXXMMMGGURQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24)/t13-/m0/s1.
What are the key properties of (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
(3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 355.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).