4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid

C26H23F2N7O2S — CID 175049555

About 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid

4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 175049555) has the molecular formula C26H23F2N7O2S and a molecular weight of 535.58 g/mol. Its IUPAC name is 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 175049555
• Molecular Formula: C26H23F2N7O2S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid
• SMILES: CC1(c2nc(-c3ccc(F)cc3)c(C#N)s2)CC1(N)c1[nH]nc2c(F)cc(N3CCN(C(=O)O)CC3)cc12
• InChI: InChI=1S/C26H23F2N7O2S/c1-25(23-31-20(19(12-29)38-23)14-2-4-15(27)5-3-14)13-26(25,30)22-17-10-16(11-18(28)21(17)32-33-22)34-6-8-35(9-7-34)24(36)37/h2-5,10-11H,6-9,13,30H2,1H3,(H,32,33)(H,36,37)
• InChIKey: NVAIFCBMOCZIGD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 135.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid (CID 175049555) is 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid is CC1(c2nc(-c3ccc(F)cc3)c(C#N)s2)CC1(N)c1[nH]nc2c(F)cc(N3CCN(C(=O)O)CC3)cc12.

What is the InChIKey of 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid?

The InChIKey is NVAIFCBMOCZIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2S/c1-25(23-31-20(19(12-29)38-23)14-2-4-15(27)5-3-14)13-26(25,30)22-17-10-16(11-18(28)21(17)32-33-22)34-6-8-35(9-7-34)24(36)37/h2-5,10-11H,6-9,13,30H2,1H3,(H,32,33)(H,36,37).

What are the key properties of 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid?

4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-amino-2-[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropyl]-7-fluoro-2H-indazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175049555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).