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

C19H18F3N5O5 — CID 118008794

IUPAC(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1[C@H](O)CCN1C(=O)O
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)14-2-1-9(6-25-14)12-5-10(11(8-24-12)16(23)29)7-26-17(30)15-13(28)3-4-27(15)18(31)32/h1-2,5-6,8,13,15,28H,3-4,7H2,(H2,23,29)(H,26,30)(H,31,32)/t13-,15-/m1/s1
InChIKeyWUFDCHJLVFPOLX-UKRRQHHQSA-N
MW453.38 g/mol
LogP0.99
Rot. Bonds5

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

(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 118008794) has the molecular formula C19H18F3N5O5 and a molecular weight of 453.38 g/mol. Its IUPAC name is (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
PubChem CID118008794
Molecular FormulaC19H18F3N5O5
Molecular Weight453.38 g/mol
Exact Mass453.13
IUPAC Name(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1[C@H](O)CCN1C(=O)O
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)14-2-1-9(6-25-14)12-5-10(11(8-24-12)16(23)29)7-26-17(30)15-13(28)3-4-27(15)18(31)32/h1-2,5-6,8,13,15,28H,3-4,7H2,(H2,23,29)(H,26,30)(H,31,32)/t13-,15-/m1/s1
InChIKeyWUFDCHJLVFPOLX-UKRRQHHQSA-N
XLogP0.99
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid (CID 118008794) is (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid is NC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1[C@H](O)CCN1C(=O)O.
What is the InChIKey of (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is WUFDCHJLVFPOLX-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H18F3N5O5/c20-19(21,22)14-2-1-9(6-25-14)12-5-10(11(8-24-12)16(23)29)7-26-17(30)15-13(28)3-4-27(15)18(31)32/h1-2,5-6,8,13,15,28H,3-4,7H2,(H2,23,29)(H,26,30)(H,31,32)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid?
(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 453.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).