(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one

C18H15ClFN5O — CID 162784329

IUPAC(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1n[nH]c(-c2ccncc2)c1F
InChIInChI=1S/C18H15ClFN5O/c19-14-2-1-11(10-22-14)9-13-5-8-25(18(13)26)17-15(20)16(23-24-17)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyJHJPANBQZQSRCJ-CYBMUJFWSA-N
MW371.80 g/mol
LogP3.25
Rot. Bonds4

About (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one

(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one (PubChem CID 162784329) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
PubChem CID162784329
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1n[nH]c(-c2ccncc2)c1F
InChIInChI=1S/C18H15ClFN5O/c19-14-2-1-11(10-22-14)9-13-5-8-25(18(13)26)17-15(20)16(23-24-17)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyJHJPANBQZQSRCJ-CYBMUJFWSA-N
XLogP3.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one (CID 162784329) is (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one is O=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1n[nH]c(-c2ccncc2)c1F.
What is the InChIKey of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is JHJPANBQZQSRCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c19-14-2-1-11(10-22-14)9-13-5-8-25(18(13)26)17-15(20)16(23-24-17)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1.
What are the key properties of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 371.80 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).