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

C18H15ClFN5O — CID 162784395

IUPAC(3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)c1Cl
InChIInChI=1S/C18H15ClFN5O/c19-15-16(12-3-6-21-7-4-12)23-24-17(15)25-8-5-13(18(25)26)9-11-1-2-14(20)22-10-11/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyPXWKQEKTMORCQJ-CYBMUJFWSA-N
MW371.80 g/mol
LogP3.25
Rot. Bonds4

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

(3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one (PubChem CID 162784395) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one
PubChem CID162784395
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name(3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@@H](Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)c1Cl
InChIInChI=1S/C18H15ClFN5O/c19-15-16(12-3-6-21-7-4-12)23-24-17(15)25-8-5-13(18(25)26)9-11-1-2-14(20)22-10-11/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyPXWKQEKTMORCQJ-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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Launch Full Analysis

Related Compounds

(3R)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-one
CID 162784343
(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784442
3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784501
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784460
(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one
CID 177188686
ethane;1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;propane
CID 162740263
(3R)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784521
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 162784417
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one
CID 177188758
(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784424
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one (CID 162784395) is (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one is O=C1[C@@H](Cc2ccc(F)nc2)CCN1c1n[nH]c(-c2ccncc2)c1Cl.
What is the InChIKey of (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one?
The InChIKey is PXWKQEKTMORCQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c19-15-16(12-3-6-21-7-4-12)23-24-17(15)25-8-5-13(18(25)26)9-11-1-2-14(20)22-10-11/h1-4,6-7,10,13H,5,8-9H2,(H,23,24)/t13-/m1/s1.
What are the key properties of (3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one?
(3S)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]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)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 162784395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).