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

C29H25F2N3O4S2 — CID 139319167

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139319167) has the molecular formula C29H25F2N3O4S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 139319167
• Molecular Formula: C29H25F2N3O4S2
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.13
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(=O)O)c(F)c2)ccc1F
• InChI: InChI=1S/C29H25F2N3O4S2/c1-16(2)3-7-19-14-20(8-9-22(19)30)27-21(11-18-6-10-26(40(37)38)23(31)12-18)25(13-17-4-5-17)34(33-27)29-32-24(15-39-29)28(35)36/h6,8-10,12,14-17H,4-5,11,13H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: GDRUYQBMTXQTLU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 105.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139319167) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(=O)O)c(F)c2)ccc1F.

What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GDRUYQBMTXQTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O4S2/c1-16(2)3-7-19-14-20(8-9-22(19)30)27-21(11-18-6-10-26(40(37)38)23(31)12-18)25(13-17-4-5-17)34(33-27)29-32-24(15-39-29)28(35)36/h6,8-10,12,14-17H,4-5,11,13H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 581.67 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 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-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139319167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).