(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C16H16F4N6O4 — CID 122439700

IUPAC(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(-c2cnc(C(F)(F)F)cn2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C16H16F4N6O4/c1-30-14-8(3-23-13(27)10-2-9(17)7-25(10)15(28)29)6-26(24-14)12-5-21-11(4-22-12)16(18,19)20/h4-6,9-10H,2-3,7H2,1H3,(H,23,27)(H,28,29)/t9-,10+/m1/s1
InChIKeyGBMZPPVPVPVTAY-ZJUUUORDSA-N
MW432.33 g/mol
LogP1.40
Rot. Bonds5

About (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439700) has the molecular formula C16H16F4N6O4 and a molecular weight of 432.33 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439700
Molecular FormulaC16H16F4N6O4
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC Name(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(-c2cnc(C(F)(F)F)cn2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C16H16F4N6O4/c1-30-14-8(3-23-13(27)10-2-9(17)7-25(10)15(28)29)6-26(24-14)12-5-21-11(4-22-12)16(18,19)20/h4-6,9-10H,2-3,7H2,1H3,(H,23,27)(H,28,29)/t9-,10+/m1/s1
InChIKeyGBMZPPVPVPVTAY-ZJUUUORDSA-N
XLogP1.40
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439700) is (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GBMZPPVPVPVTAY-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H16F4N6O4/c1-30-14-8(3-23-13(27)10-2-9(17)7-25(10)15(28)29)6-26(24-14)12-5-21-11(4-22-12)16(18,19)20/h4-6,9-10H,2-3,7H2,1H3,(H,23,27)(H,28,29)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 432.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).