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

C21H21F3N4O3S — CID 121299920

IUPAC(4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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]2CO)=C1C(=O)O
InChIInChI=1S/C21H21F3N4O3S/c1-20(12-2-4-13(22)5-3-12)16(19(30)31)15(26-17(27-20)18-25-6-7-32-18)9-28-11-21(23,24)8-14(28)10-29/h2-7,14,29H,8-11H2,1H3,(H,26,27)(H,30,31)/t14-,20-/m0/s1
InChIKeyQYCHJYHPYHQLCV-XOBRGWDASA-N
MW466.49 g/mol
LogP2.59
Rot. Bonds6

About (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 121299920) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
PubChem CID121299920
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name(4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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]2CO)=C1C(=O)O
InChIInChI=1S/C21H21F3N4O3S/c1-20(12-2-4-13(22)5-3-12)16(19(30)31)15(26-17(27-20)18-25-6-7-32-18)9-28-11-21(23,24)8-14(28)10-29/h2-7,14,29H,8-11H2,1H3,(H,26,27)(H,30,31)/t14-,20-/m0/s1
InChIKeyQYCHJYHPYHQLCV-XOBRGWDASA-N
XLogP2.59
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid (CID 121299920) is (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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]2CO)=C1C(=O)O.
What is the InChIKey of (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QYCHJYHPYHQLCV-XOBRGWDASA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-20(12-2-4-13(22)5-3-12)16(19(30)31)15(26-17(27-20)18-25-6-7-32-18)9-28-11-21(23,24)8-14(28)10-29/h2-7,14,29H,8-11H2,1H3,(H,26,27)(H,30,31)/t14-,20-/m0/s1.
What are the key properties of (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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-(hydroxymethyl)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 466.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)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 121299920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).