(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C18H17F4N5O4 — CID 118007861

IUPAC(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H17F4N5O4/c1-31-14-7-23-12(10-5-25-16(26-6-10)18(20,21)22)2-9(14)4-24-15(28)13-3-11(19)8-27(13)17(29)30/h2,5-7,11,13H,3-4,8H2,1H3,(H,24,28)(H,29,30)/t11-,13-/m1/s1
InChIKeyAIPXZMBGHXIFFL-DGCLKSJQSA-N
MW443.36 g/mol
LogP2.27
Rot. Bonds5

About (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118007861) has the molecular formula C18H17F4N5O4 and a molecular weight of 443.36 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118007861
Molecular FormulaC18H17F4N5O4
Molecular Weight443.36 g/mol
Exact Mass443.12
IUPAC Name(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H17F4N5O4/c1-31-14-7-23-12(10-5-25-16(26-6-10)18(20,21)22)2-9(14)4-24-15(28)13-3-11(19)8-27(13)17(29)30/h2,5-7,11,13H,3-4,8H2,1H3,(H,24,28)(H,29,30)/t11-,13-/m1/s1
InChIKeyAIPXZMBGHXIFFL-DGCLKSJQSA-N
XLogP2.27
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 118007861) is (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AIPXZMBGHXIFFL-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H17F4N5O4/c1-31-14-7-23-12(10-5-25-16(26-6-10)18(20,21)22)2-9(14)4-24-15(28)13-3-11(19)8-27(13)17(29)30/h2,5-7,11,13H,3-4,8H2,1H3,(H,24,28)(H,29,30)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 443.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118007861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).