(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide

C14H13ClFN5O2 — CID 137291413

IUPAC(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1
InChIInChI=1S/C14H13ClFN5O2/c15-10-13(21-4-2-8(6-21)11(17)22)19-12(20-14(10)23)7-1-3-18-9(16)5-7/h1,3,5,8H,2,4,6H2,(H2,17,22)(H,19,20,23)/t8-/m0/s1
InChIKeyOESWLZBEWCCJQO-QMMMGPOBSA-N
MW337.74 g/mol
LogP0.94
Rot. Bonds3

About (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide

(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 137291413) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID137291413
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1
InChIInChI=1S/C14H13ClFN5O2/c15-10-13(21-4-2-8(6-21)11(17)22)19-12(20-14(10)23)7-1-3-18-9(16)5-7/h1,3,5,8H,2,4,6H2,(H2,17,22)(H,19,20,23)/t8-/m0/s1
InChIKeyOESWLZBEWCCJQO-QMMMGPOBSA-N
XLogP0.94
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide (CID 137291413) is (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C1.
What is the InChIKey of (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is OESWLZBEWCCJQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c15-10-13(21-4-2-8(6-21)11(17)22)19-12(20-14(10)23)7-1-3-18-9(16)5-7/h1,3,5,8H,2,4,6H2,(H2,17,22)(H,19,20,23)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 337.74 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 137291413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).