2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H26F2N4O3S2 — CID 121461694

About 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461694) has the molecular formula C27H26F2N4O3S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121461694
• Molecular Formula: C27H26F2N4O3S2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)=O)c(F)c2)ccc1F
• InChI: InChI=1S/C27H26F2N4O3S2/c1-14(2)18-12-17(6-7-20(18)28)25-19(9-16-5-8-24(38(30)36)21(29)10-16)23(11-15-3-4-15)33(32-25)27-31-22(13-37-27)26(34)35/h5-8,10,12-15H,3-4,9,11,30H2,1-2H3,(H,34,35)
• InChIKey: KQDPQPIQCXEONP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461694) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)=O)c(F)c2)ccc1F.

What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KQDPQPIQCXEONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3S2/c1-14(2)18-12-17(6-7-20(18)28)25-19(9-16-5-8-24(38(30)36)21(29)10-16)23(11-15-3-4-15)33(32-25)27-31-22(13-37-27)26(34)35/h5-8,10,12-15H,3-4,9,11,30H2,1-2H3,(H,34,35).

What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 5.62, 9 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-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).