(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid

C12H13BrFN3O4 — CID 139349031

IUPAC(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCOc1ncc(Br)cc1C(=O)N[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C12H13BrFN3O4/c1-21-11-7(2-6(13)3-15-11)10(18)16-9-5-17(12(19)20)4-8(9)14/h2-3,8-9H,4-5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1
InChIKeyRCQAIVJGAKBJKL-DTWKUNHWSA-N
MW362.16 g/mol
LogP1.28
Rot. Bonds3

About (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid

(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 139349031) has the molecular formula C12H13BrFN3O4 and a molecular weight of 362.16 g/mol. Its IUPAC name is (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID139349031
Molecular FormulaC12H13BrFN3O4
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCOc1ncc(Br)cc1C(=O)N[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C12H13BrFN3O4/c1-21-11-7(2-6(13)3-15-11)10(18)16-9-5-17(12(19)20)4-8(9)14/h2-3,8-9H,4-5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1
InChIKeyRCQAIVJGAKBJKL-DTWKUNHWSA-N
XLogP1.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methoxy-N-methylpyridine-3-carboxamide
CID 25114918
N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 175918488
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251875
5-bromo-2-methoxypyridine-3-carboxamide
CID 70281718
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 159975998
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349232
5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139364482
5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252409
5-(4-amino-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348656
5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 170079545
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252411
[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155251920

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid (CID 139349031) is (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid is COc1ncc(Br)cc1C(=O)N[C@@H]1CN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is RCQAIVJGAKBJKL-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H13BrFN3O4/c1-21-11-7(2-6(13)3-15-11)10(18)16-9-5-17(12(19)20)4-8(9)14/h2-3,8-9H,4-5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1.
What are the key properties of (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid?
(3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 362.16 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(5-bromo-2-methoxypyridine-3-carbonyl)amino]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139349031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).