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

C30H28F2N4O2S2 — CID 145116522

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

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145116522) has the molecular formula C30H28F2N4O2S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145116522
• Molecular Formula: C30H28F2N4O2S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)CC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(SN)c(F)c2)ccc1F
• InChI: InChI=1S/C30H28F2N4O2S2/c1-17(2)4-3-5-20-15-21(9-10-23(20)31)28-22(12-19-8-11-27(40-33)24(32)13-19)26(14-18-6-7-18)36(35-28)30-34-25(16-39-30)29(37)38/h8-11,13,15-18H,4,6-7,12,14,33H2,1-2H3,(H,37,38)
• InChIKey: KLSFKAFRENDLOA-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145116522) is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

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

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

The InChIKey is KLSFKAFRENDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O2S2/c1-17(2)4-3-5-20-15-21(9-10-23(20)31)28-22(12-19-8-11-27(40-33)24(32)13-19)26(14-18-6-7-18)36(35-28)30-34-25(16-39-30)29(37)38/h8-11,13,15-18H,4,6-7,12,14,33H2,1-2H3,(H,37,38).

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

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 578.71 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145116522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).