(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid

C22H22F3N5O5S2 — CID 121299964

IUPAC(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
SMILESC[C@@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CC(F)(F)C[C@H]2C(=O)NS(C)(=O)=O)=C1C(=O)O
InChIInChI=1S/C22H22F3N5O5S2/c1-21(12-3-5-13(23)6-4-12)16(20(32)33)14(27-17(28-21)19-26-7-8-36-19)10-30-11-22(24,25)9-15(30)18(31)29-37(2,34)35/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyXHWGYCHGDFHILX-BTYIYWSLSA-N
MW557.58 g/mol
LogP1.67
Rot. Bonds7

About (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid

(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 121299964) has the molecular formula C22H22F3N5O5S2 and a molecular weight of 557.58 g/mol. Its IUPAC name is (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
PubChem CID121299964
Molecular FormulaC22H22F3N5O5S2
Molecular Weight557.58 g/mol
Exact Mass557.10
IUPAC Name(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
SMILESC[C@@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CC(F)(F)C[C@H]2C(=O)NS(C)(=O)=O)=C1C(=O)O
InChIInChI=1S/C22H22F3N5O5S2/c1-21(12-3-5-13(23)6-4-12)16(20(32)33)14(27-17(28-21)19-26-7-8-36-19)10-30-11-22(24,25)9-15(30)18(31)29-37(2,34)35/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyXHWGYCHGDFHILX-BTYIYWSLSA-N
XLogP1.67
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (CID 121299964) is (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid is C[C@@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CC(F)(F)C[C@H]2C(=O)NS(C)(=O)=O)=C1C(=O)O.
What is the InChIKey of (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XHWGYCHGDFHILX-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H22F3N5O5S2/c1-21(12-3-5-13(23)6-4-12)16(20(32)33)14(27-17(28-21)19-26-7-8-36-19)10-30-11-22(24,25)9-15(30)18(31)29-37(2,34)35/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,29,31)(H,32,33)/t15-,21-/m0/s1.
What are the key properties of (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 557.58 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 121299964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).