(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C22H17ClF4N3O4S- — CID 150184898

IUPAC(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1c([C@H]2N=C(c3cc(F)cs3)NC(CN3CC(F)(F)C[C@H]3C(=O)O)=C2C(=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C22H18ClF4N3O4S/c1-9-11(2-3-12(25)17(9)23)18-16(21(33)34)13(28-19(29-18)15-4-10(24)7-35-15)6-30-8-22(26,27)5-14(30)20(31)32/h2-4,7,14,18H,5-6,8H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t14-,18+/m0/s1
InChIKeyFMEYACIXQICDCI-KBXCAEBGSA-M
MW530.91 g/mol
LogP2.88
Rot. Bonds6

About (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate

(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 150184898) has the molecular formula C22H17ClF4N3O4S- and a molecular weight of 530.91 g/mol. Its IUPAC name is (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID150184898
Molecular FormulaC22H17ClF4N3O4S-
Molecular Weight530.91 g/mol
Exact Mass530.06
IUPAC Name(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1c([C@H]2N=C(c3cc(F)cs3)NC(CN3CC(F)(F)C[C@H]3C(=O)O)=C2C(=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C22H18ClF4N3O4S/c1-9-11(2-3-12(25)17(9)23)18-16(21(33)34)13(28-19(29-18)15-4-10(24)7-35-15)6-30-8-22(26,27)5-14(30)20(31)32/h2-4,7,14,18H,5-6,8H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t14-,18+/m0/s1
InChIKeyFMEYACIXQICDCI-KBXCAEBGSA-M
XLogP2.88
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

(2S)-1-[[(4R)-4-(4-chloro-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73330981
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 90003445
1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 137126270
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
(4R)-6-[[(5R)-5-carboxy-3,3-difluoropiperidin-1-yl]methyl]-4-(2-chloro-3-fluoro-4-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 150359690
1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
CID 144585298
(2S)-1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 118102920
(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 134345203
methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102779
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
CID 160979749
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102659

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 150184898) is (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate is Cc1c([C@H]2N=C(c3cc(F)cs3)NC(CN3CC(F)(F)C[C@H]3C(=O)O)=C2C(=O)[O-])ccc(F)c1Cl.
What is the InChIKey of (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FMEYACIXQICDCI-KBXCAEBGSA-M. The full InChI is InChI=1S/C22H18ClF4N3O4S/c1-9-11(2-3-12(25)17(9)23)18-16(21(33)34)13(28-19(29-18)15-4-10(24)7-35-15)6-30-8-22(26,27)5-14(30)20(31)32/h2-4,7,14,18H,5-6,8H2,1H3,(H,28,29)(H,31,32)(H,33,34)/p-1/t14-,18+/m0/s1.
What are the key properties of (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
(4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 530.91 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-4-(3-chloro-4-fluoro-2-methylphenyl)-2-(4-fluorothiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 150184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).