(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C18H15ClF4N4O3 — CID 118008260

IUPAC(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15ClF4N4O3/c19-15-4-9(6-25-16(28)13-5-11(20)8-27(13)17(29)30)3-12(26-15)10-1-2-14(24-7-10)18(21,22)23/h1-4,7,11,13H,5-6,8H2,(H,25,28)(H,29,30)/t11-,13+/m1/s1
InChIKeyBHCNYFJENPMQSI-YPMHNXCESA-N
MW446.79 g/mol
LogP3.52
Rot. Bonds4

About (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008260) has the molecular formula C18H15ClF4N4O3 and a molecular weight of 446.79 g/mol. Its IUPAC name is (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008260
Molecular FormulaC18H15ClF4N4O3
Molecular Weight446.79 g/mol
Exact Mass446.08
IUPAC Name(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15ClF4N4O3/c19-15-4-9(6-25-16(28)13-5-11(20)8-27(13)17(29)30)3-12(26-15)10-1-2-14(24-7-10)18(21,22)23/h1-4,7,11,13H,5-6,8H2,(H,25,28)(H,29,30)/t11-,13+/m1/s1
InChIKeyBHCNYFJENPMQSI-YPMHNXCESA-N
XLogP3.52
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 53.52
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 (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008260) is (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is BHCNYFJENPMQSI-YPMHNXCESA-N. The full InChI is InChI=1S/C18H15ClF4N4O3/c19-15-4-9(6-25-16(28)13-5-11(20)8-27(13)17(29)30)3-12(26-15)10-1-2-14(24-7-10)18(21,22)23/h1-4,7,11,13H,5-6,8H2,(H,25,28)(H,29,30)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 446.79 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).