(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C10H10BrFN4O3 — CID 126618416

IUPAC(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C10H10BrFN4O3/c11-7-2-13-3-8(14-7)15-9(17)6-1-5(12)4-16(6)10(18)19/h2-3,5-6H,1,4H2,(H,18,19)(H,14,15,17)/t5-,6+/m1/s1
InChIKeyHBVNEGRFVJRIAJ-RITPCOANSA-N
MW333.12 g/mol
LogP1.27
Rot. Bonds2

About (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126618416) has the molecular formula C10H10BrFN4O3 and a molecular weight of 333.12 g/mol. Its IUPAC name is (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126618416
Molecular FormulaC10H10BrFN4O3
Molecular Weight333.12 g/mol
Exact Mass331.99
IUPAC Name(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C10H10BrFN4O3/c11-7-2-13-3-8(14-7)15-9(17)6-1-5(12)4-16(6)10(18)19/h2-3,5-6H,1,4H2,(H,18,19)(H,14,15,17)/t5-,6+/m1/s1
InChIKeyHBVNEGRFVJRIAJ-RITPCOANSA-N
XLogP1.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126618416) is (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is HBVNEGRFVJRIAJ-RITPCOANSA-N. The full InChI is InChI=1S/C10H10BrFN4O3/c11-7-2-13-3-8(14-7)15-9(17)6-1-5(12)4-16(6)10(18)19/h2-3,5-6H,1,4H2,(H,18,19)(H,14,15,17)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 333.12 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126618416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).