(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C14H13ClFN5O2 — CID 155055222

IUPAC(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)n[nH]2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C14H13ClFN5O2/c1-21-6-7(8-5-9(15)20-19-8)12(14(21)23)13(22)18-11-4-2-3-10(16)17-11/h2-5,7,12H,6H2,1H3,(H,19,20)(H,17,18,22)/t7-,12+/m1/s1
InChIKeyLZIUFAYEQDVVTI-KRTXAFLBSA-N
MW337.74 g/mol
LogP1.41
Rot. Bonds3

About (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 155055222) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID155055222
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)n[nH]2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C14H13ClFN5O2/c1-21-6-7(8-5-9(15)20-19-8)12(14(21)23)13(22)18-11-4-2-3-10(16)17-11/h2-5,7,12H,6H2,1H3,(H,19,20)(H,17,18,22)/t7-,12+/m1/s1
InChIKeyLZIUFAYEQDVVTI-KRTXAFLBSA-N
XLogP1.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 155055222) is (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(Cl)n[nH]2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O.
What is the InChIKey of (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is LZIUFAYEQDVVTI-KRTXAFLBSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c1-21-6-7(8-5-9(15)20-19-8)12(14(21)23)13(22)18-11-4-2-3-10(16)17-11/h2-5,7,12H,6H2,1H3,(H,19,20)(H,17,18,22)/t7-,12+/m1/s1.
What are the key properties of (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 337.74 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155055222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).