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

C26H25ClF2N4O4S — CID 123190772

IUPAC2-[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
SMILESCOC(=O)C1=C(CN2C3CC(CC(=O)O)CC2C2(F)CC32F)NC(c2nccs2)=NC1c1ccccc1Cl
InChIInChI=1S/C26H25ClF2N4O4S/c1-37-24(36)20-16(11-33-17-8-13(10-19(34)35)9-18(33)26(29)12-25(17,26)28)31-22(23-30-6-7-38-23)32-21(20)14-4-2-3-5-15(14)27/h2-7,13,17-18,21H,8-12H2,1H3,(H,31,32)(H,34,35)
InChIKeyNWAJUECGNONQCN-UHFFFAOYSA-N
MW563.03 g/mol
LogP4.07
Rot. Bonds7

About 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

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 (PubChem CID 123190772) has the molecular formula C26H25ClF2N4O4S and a molecular weight of 563.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123190772
Molecular FormulaC26H25ClF2N4O4S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC Name2-[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
SMILESCOC(=O)C1=C(CN2C3CC(CC(=O)O)CC2C2(F)CC32F)NC(c2nccs2)=NC1c1ccccc1Cl
InChIInChI=1S/C26H25ClF2N4O4S/c1-37-24(36)20-16(11-33-17-8-13(10-19(34)35)9-18(33)26(29)12-25(17,26)28)31-22(23-30-6-7-38-23)32-21(20)14-4-2-3-5-15(14)27/h2-7,13,17-18,21H,8-12H2,1H3,(H,31,32)(H,34,35)
InChIKeyNWAJUECGNONQCN-UHFFFAOYSA-N
XLogP4.07
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid
CID 123354931
2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-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 123664071
(3S)-4-[[(4R)-4-(2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 140910185
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
(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid
CID 144745402
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
2-[(7R)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(7S)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 162051096
methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293652
methyl 6-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylate
CID 144745398
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid
CID 137393815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2C3CC(CC(=O)O)CC2C2(F)CC32F)NC(c2nccs2)=NC1c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is NWAJUECGNONQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S/c1-37-24(36)20-16(11-33-17-8-13(10-19(34)35)9-18(33)26(29)12-25(17,26)28)31-22(23-30-6-7-38-23)32-21(20)14-4-2-3-5-15(14)27/h2-7,13,17-18,21H,8-12H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 563.03 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123190772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).