2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C30H26FN5O4S2 — CID 139465328

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cn1
InChIInChI=1S/C30H26FN5O4S2/c1-17-5-9-22(15-33-17)20-3-2-4-21(14-20)28-23(11-19-8-10-27(24(31)12-19)42(32,39)40)26(13-18-6-7-18)36(35-28)30-34-25(16-41-30)29(37)38/h2-5,8-10,12,14-16,18H,6-7,11,13H2,1H3,(H,37,38)(H2,32,39,40)
InChIKeyDEAJYAPGVLPPHM-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.39
Rot. Bonds9

About 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139465328) has the molecular formula C30H26FN5O4S2 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139465328
Molecular FormulaC30H26FN5O4S2
Molecular Weight603.70 g/mol
Exact Mass603.14
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cn1
InChIInChI=1S/C30H26FN5O4S2/c1-17-5-9-22(15-33-17)20-3-2-4-21(14-20)28-23(11-19-8-10-27(24(31)12-19)42(32,39)40)26(13-18-6-7-18)36(35-28)30-34-25(16-41-30)29(37)38/h2-5,8-10,12,14-16,18H,6-7,11,13H2,1H3,(H,37,38)(H2,32,39,40)
InChIKeyDEAJYAPGVLPPHM-UHFFFAOYSA-N
XLogP5.39
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139465328) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cn1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DEAJYAPGVLPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4S2/c1-17-5-9-22(15-33-17)20-3-2-4-21(14-20)28-23(11-19-8-10-27(24(31)12-19)42(32,39)40)26(13-18-6-7-18)36(35-28)30-34-25(16-41-30)29(37)38/h2-5,8-10,12,14-16,18H,6-7,11,13H2,1H3,(H,37,38)(H2,32,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 603.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(6-methyl-3-pyridinyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139465328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).