(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

C22H22F2N4O5S — CID 121300008

IUPAC(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)OC1=C(CN2C[C@@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O5S/c1-22(12-3-5-13(23)6-4-12)17(33-21(31)32-2)15(26-18(27-22)19-25-7-8-34-19)11-28-10-14(24)9-16(28)20(29)30/h3-8,14,16H,9-11H2,1-2H3,(H,26,27)(H,29,30)/t14-,16-,22-/m0/s1
InChIKeyXXWUUHMOOOLOSK-DDVAMESESA-N
MW492.50 g/mol
LogP3.04
Rot. Bonds6

About (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 121300008) has the molecular formula C22H22F2N4O5S and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID121300008
Molecular FormulaC22H22F2N4O5S
Molecular Weight492.50 g/mol
Exact Mass492.13
IUPAC Name(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)OC1=C(CN2C[C@@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O5S/c1-22(12-3-5-13(23)6-4-12)17(33-21(31)32-2)15(26-18(27-22)19-25-7-8-34-19)11-28-10-14(24)9-16(28)20(29)30/h3-8,14,16H,9-11H2,1-2H3,(H,26,27)(H,29,30)/t14-,16-,22-/m0/s1
InChIKeyXXWUUHMOOOLOSK-DDVAMESESA-N
XLogP3.04
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid (CID 121300008) is (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid is COC(=O)OC1=C(CN2C[C@@H](F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XXWUUHMOOOLOSK-DDVAMESESA-N. The full InChI is InChI=1S/C22H22F2N4O5S/c1-22(12-3-5-13(23)6-4-12)17(33-21(31)32-2)15(26-18(27-22)19-25-7-8-34-19)11-28-10-14(24)9-16(28)20(29)30/h3-8,14,16H,9-11H2,1-2H3,(H,26,27)(H,29,30)/t14-,16-,22-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 492.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121300008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).