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

C29H25F2N5O5S2 — CID 140913290

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

2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 140913290) has the molecular formula C29H25F2N5O5S2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 140913290
• Molecular Formula: C29H25F2N5O5S2
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.13
• IUPAC Name: 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cc(-c2c(Cc3ccc(NS(=O)O)cc3F)c(CC3CC3)nn2-c2nc(C(=O)O)cs2)ccc1F
• InChI: InChI=1S/C29H25F2N5O5S2/c1-14-26(15(2)41-34-14)20-11-18(6-8-22(20)30)27-21(10-17-5-7-19(12-23(17)31)35-43(39)40)24(9-16-3-4-16)33-36(27)29-32-25(13-42-29)28(37)38/h5-8,11-13,16,35H,3-4,9-10H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: SVMMHXHEJQUDNJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 140913290) is 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1noc(C)c1-c1cc(-c2c(Cc3ccc(NS(=O)O)cc3F)c(CC3CC3)nn2-c2nc(C(=O)O)cs2)ccc1F.

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

The InChIKey is SVMMHXHEJQUDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O5S2/c1-14-26(15(2)41-34-14)20-11-18(6-8-22(20)30)27-21(10-17-5-7-19(12-23(17)31)35-43(39)40)24(9-16-3-4-16)33-36(27)29-32-25(13-42-29)28(37)38/h5-8,11-13,16,35H,3-4,9-10H2,1-2H3,(H,37,38)(H,39,40).

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

2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]-4-[[2-fluoro-4-(sulfinoamino)phenyl]methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 140913290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).