(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C18H15ClF4N4O3 — CID 118008055

IUPAC(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15ClF4N4O3/c19-13-7-24-11(4-12(13)9-1-2-15(25-5-9)18(21,22)23)6-26-16(28)14-3-10(20)8-27(14)17(29)30/h1-2,4-5,7,10,14H,3,6,8H2,(H,26,28)(H,29,30)/t10-,14-/m1/s1
InChIKeyRYIIKZNNTSUGBN-QMTHXVAHSA-N
MW446.79 g/mol
LogP3.52
Rot. Bonds4

About (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008055) has the molecular formula C18H15ClF4N4O3 and a molecular weight of 446.79 g/mol. Its IUPAC name is (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008055
Molecular FormulaC18H15ClF4N4O3
Molecular Weight446.79 g/mol
Exact Mass446.08
IUPAC Name(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15ClF4N4O3/c19-13-7-24-11(4-12(13)9-1-2-15(25-5-9)18(21,22)23)6-26-16(28)14-3-10(20)8-27(14)17(29)30/h1-2,4-5,7,10,14H,3,6,8H2,(H,26,28)(H,29,30)/t10-,14-/m1/s1
InChIKeyRYIIKZNNTSUGBN-QMTHXVAHSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008055) is (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is RYIIKZNNTSUGBN-QMTHXVAHSA-N. The full InChI is InChI=1S/C18H15ClF4N4O3/c19-13-7-24-11(4-12(13)9-1-2-15(25-5-9)18(21,22)23)6-26-16(28)14-3-10(20)8-27(14)17(29)30/h1-2,4-5,7,10,14H,3,6,8H2,(H,26,28)(H,29,30)/t10-,14-/m1/s1.
What are the key properties of (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-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 (2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).