(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C14H12ClF3N2O4 — CID 160943096

IUPAC(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C#C[C@H]2CCC(=O)N2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11ClN2O2.C2HF3O2/c1-17-12-10(13)6-4-9(15-12)3-2-8-5-7-11(16)14-8;3-2(4,5)1(6)7/h4,6,8H,5,7H2,1H3,(H,14,16);(H,6,7)/t8-;/m0./s1
InChIKeySUTNLIIRXWAWKS-QRPNPIFTSA-N
MW364.71 g/mol
LogP2.01
Rot. Bonds1

About (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 160943096) has the molecular formula C14H12ClF3N2O4 and a molecular weight of 364.71 g/mol. Its IUPAC name is (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID160943096
Molecular FormulaC14H12ClF3N2O4
Molecular Weight364.71 g/mol
Exact Mass364.04
IUPAC Name(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1nc(C#C[C@H]2CCC(=O)N2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11ClN2O2.C2HF3O2/c1-17-12-10(13)6-4-9(15-12)3-2-8-5-7-11(16)14-8;3-2(4,5)1(6)7/h4,6,8H,5,7H2,1H3,(H,14,16);(H,6,7)/t8-;/m0./s1
InChIKeySUTNLIIRXWAWKS-QRPNPIFTSA-N
XLogP2.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 160943096) is (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is COc1nc(C#C[C@H]2CCC(=O)N2)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SUTNLIIRXWAWKS-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C2HF3O2/c1-17-12-10(13)6-4-9(15-12)3-2-8-5-7-11(16)14-8;3-2(4,5)1(6)7/h4,6,8H,5,7H2,1H3,(H,14,16);(H,6,7)/t8-;/m0./s1.
What are the key properties of (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.71 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160943096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).