2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid

C27H26ClF3N4O4S — CID 144745435

IUPAC2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2[C@H]3CC(CC(=O)O)C[C@@H]2C2(F)CC32F)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C27H26ClF3N4O4S/c1-2-39-25(38)20-16(11-35-17-8-13(10-19(36)37)9-18(35)27(31)12-26(17,27)30)33-23(24-32-6-7-40-24)34-22(20)14-4-3-5-15(29)21(14)28/h3-7,13,17-18,22H,2,8-12H2,1H3,(H,33,34)(H,36,37)/t13?,17-,18+,22-,26?,27?/m0/s1
InChIKeyMORGCNUYSJFUIK-JSFUBMKYSA-N
MW595.04 g/mol
LogP4.60
Rot. Bonds8

About 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid

2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid (PubChem CID 144745435) has the molecular formula C27H26ClF3N4O4S and a molecular weight of 595.04 g/mol. Its IUPAC name is 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
PubChem CID144745435
Molecular FormulaC27H26ClF3N4O4S
Molecular Weight595.04 g/mol
Exact Mass594.13
IUPAC Name2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2[C@H]3CC(CC(=O)O)C[C@@H]2C2(F)CC32F)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C27H26ClF3N4O4S/c1-2-39-25(38)20-16(11-35-17-8-13(10-19(36)37)9-18(35)27(31)12-26(17,27)30)33-23(24-32-6-7-40-24)34-22(20)14-4-3-5-15(29)21(14)28/h3-7,13,17-18,22H,2,8-12H2,1H3,(H,33,34)(H,36,37)/t13?,17-,18+,22-,26?,27?/m0/s1
InChIKeyMORGCNUYSJFUIK-JSFUBMKYSA-N
XLogP4.60
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.04
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid with MolForge

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Related Compounds

2-[9-[[4-(2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
CID 123190772
2-[(1S,3R,5S)-8-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 86294614
2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 123558969
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
2-[5-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
CID 135243790
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354483
3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-methylpropanoic acid
CID 175215742
2-[(1R,5R,6S,7S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(1S,5S,6R,7R)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 158229362
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163284146
ethyl 6-[[4-[tert-butyl(methyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123535215
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354490
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid (CID 144745435) is 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid is CCOC(=O)C1=C(CN2[C@H]3CC(CC(=O)O)C[C@@H]2C2(F)CC32F)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid?
The InChIKey is MORGCNUYSJFUIK-JSFUBMKYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S/c1-2-39-25(38)20-16(11-35-17-8-13(10-19(36)37)9-18(35)27(31)12-26(17,27)30)33-23(24-32-6-7-40-24)34-22(20)14-4-3-5-15(29)21(14)28/h3-7,13,17-18,22H,2,8-12H2,1H3,(H,33,34)(H,36,37)/t13?,17-,18+,22-,26?,27?/m0/s1.
What are the key properties of 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid?
2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid has a molecular weight of 595.04 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid is sourced from PubChem (CID 144745435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).