(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C17H16ClF5N4O — CID 118008157

IUPAC(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H15F5N4O.ClH/c18-11-5-14(24-7-11)16(27)25-8-12-3-9(4-15(19)26-12)13-2-1-10(6-23-13)17(20,21)22;/h1-4,6,11,14,24H,5,7-8H2,(H,25,27);1H/t11-,14-;/m1./s1
InChIKeyLGXPGMLSMODQHQ-GBWFEORMSA-N
MW422.79 g/mol
LogP3.04
Rot. Bonds4

About (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118008157) has the molecular formula C17H16ClF5N4O and a molecular weight of 422.79 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118008157
Molecular FormulaC17H16ClF5N4O
Molecular Weight422.79 g/mol
Exact Mass422.09
IUPAC Name(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H15F5N4O.ClH/c18-11-5-14(24-7-11)16(27)25-8-12-3-9(4-15(19)26-12)13-2-1-10(6-23-13)17(20,21)22;/h1-4,6,11,14,24H,5,7-8H2,(H,25,27);1H/t11-,14-;/m1./s1
InChIKeyLGXPGMLSMODQHQ-GBWFEORMSA-N
XLogP3.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118008157) is (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@H]1C[C@@H](F)CN1.
What is the InChIKey of (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LGXPGMLSMODQHQ-GBWFEORMSA-N. The full InChI is InChI=1S/C17H15F5N4O.ClH/c18-11-5-14(24-7-11)16(27)25-8-12-3-9(4-15(19)26-12)13-2-1-10(6-23-13)17(20,21)22;/h1-4,6,11,14,24H,5,7-8H2,(H,25,27);1H/t11-,14-;/m1./s1.
What are the key properties of (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 422.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118008157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).