(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C18H18F3N5O4 — CID 122439657

IUPAC(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)O)n1
InChIInChI=1S/C18H18F3N5O4/c1-9-4-10(11-6-23-16(24-7-11)18(19,20)21)5-12(25-9)8-22-15(28)14-13(27)2-3-26(14)17(29)30/h4-7,13-14,27H,2-3,8H2,1H3,(H,22,28)(H,29,30)/t13-,14+/m1/s1
InChIKeyZQFNMMDUETWJPJ-KGLIPLIRSA-N
MW425.37 g/mol
LogP1.60
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439657) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439657
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)O)n1
InChIInChI=1S/C18H18F3N5O4/c1-9-4-10(11-6-23-16(24-7-11)18(19,20)21)5-12(25-9)8-22-15(28)14-13(27)2-3-26(14)17(29)30/h4-7,13-14,27H,2-3,8H2,1H3,(H,22,28)(H,29,30)/t13-,14+/m1/s1
InChIKeyZQFNMMDUETWJPJ-KGLIPLIRSA-N
XLogP1.60
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439657) is (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)O)n1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZQFNMMDUETWJPJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-9-4-10(11-6-23-16(24-7-11)18(19,20)21)5-12(25-9)8-22-15(28)14-13(27)2-3-26(14)17(29)30/h4-7,13-14,27H,2-3,8H2,1H3,(H,22,28)(H,29,30)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 425.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).