6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid

C17H21FN4O2S — CID 122055771

IUPAC6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2cccc(C(=O)O)n2)cs1
InChIInChI=1S/C17H21FN4O2S/c1-11-19-13(10-25-11)8-22-7-12(18)6-14(22)9-21(2)16-5-3-4-15(20-16)17(23)24/h3-5,10,12,14H,6-9H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyFBYWMEIAFNYYTO-JSGCOSHPSA-N
MW364.45 g/mol
LogP2.59
Rot. Bonds6

About 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid

6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid (PubChem CID 122055771) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
PubChem CID122055771
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2cccc(C(=O)O)n2)cs1
InChIInChI=1S/C17H21FN4O2S/c1-11-19-13(10-25-11)8-22-7-12(18)6-14(22)9-21(2)16-5-3-4-15(20-16)17(23)24/h3-5,10,12,14H,6-9H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyFBYWMEIAFNYYTO-JSGCOSHPSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid (CID 122055771) is 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)c2cccc(C(=O)O)n2)cs1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
The InChIKey is FBYWMEIAFNYYTO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-11-19-13(10-25-11)8-22-7-12(18)6-14(22)9-21(2)16-5-3-4-15(20-16)17(23)24/h3-5,10,12,14H,6-9H2,1-2H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid?
6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122055771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).