2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H26F3N5O2S2 — CID 139319165

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=S(\NC)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H26F3N5O2S2/c1-36-43(35)28-10-7-18(12-25(28)34)11-23-27(13-17-5-6-17)39(31-37-26(16-42-31)30(40)41)38-29(23)20-8-9-24(33)22(15-20)19-3-2-4-21(32)14-19/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H2,35,36)(H,40,41)
InChIKeyIZCWCKYDNCQBIY-UHFFFAOYSA-N
MW621.71 g/mol
LogP7.20
Rot. Bonds10

About 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139319165) has the molecular formula C31H26F3N5O2S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139319165
Molecular FormulaC31H26F3N5O2S2
Molecular Weight621.71 g/mol
Exact Mass621.15
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=S(\NC)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H26F3N5O2S2/c1-36-43(35)28-10-7-18(12-25(28)34)11-23-27(13-17-5-6-17)39(31-37-26(16-42-31)30(40)41)38-29(23)20-8-9-24(33)22(15-20)19-3-2-4-21(32)14-19/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H2,35,36)(H,40,41)
InChIKeyIZCWCKYDNCQBIY-UHFFFAOYSA-N
XLogP7.20
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

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2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
CID 154585731
2-[5-Cyclopropyl-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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2-[5-(Cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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2-[3-[3-(3-Cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156907399
Ldha-IN-5
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2-[5-(Cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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CID 164609946
2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139319165) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is [H]/N=S(\NC)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IZCWCKYDNCQBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O2S2/c1-36-43(35)28-10-7-18(12-25(28)34)11-23-27(13-17-5-6-17)39(31-37-26(16-42-31)30(40)41)38-29(23)20-8-9-24(33)22(15-20)19-3-2-4-21(32)14-19/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H2,35,36)(H,40,41).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 621.71 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[[3-fluoro-4-(methylaminosulfinimidoyl)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).