(2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid

C25H32F3N5O3 — CID 118939231

About (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid

(2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid (PubChem CID 118939231) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid
• PubChem CID: 118939231
• Molecular Formula: C25H32F3N5O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid
• SMILES: CC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4([C@H](N)C(=O)O)CCCCC4)c3)c2C1
• InChI: InChI=1S/C25H32F3N5O3/c1-23(2)11-8-16-18(13-23)33(32-20(16)25(26,27)28)14-6-7-15(21(30)34)17(12-14)31-24(19(29)22(35)36)9-4-3-5-10-24/h6-7,12,19,31H,3-5,8-11,13,29H2,1-2H3,(H2,30,34)(H,35,36)/t19-/m1/s1
• InChIKey: SUEMGYYNDGILKS-LJQANCHMSA-N
• XLogP: 4.03
• TPSA: 136.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid?

The IUPAC name of (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid (CID 118939231) is (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid.

What is the SMILES notation for (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid?

The canonical SMILES for (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid is CC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4([C@H](N)C(=O)O)CCCCC4)c3)c2C1.

What is the InChIKey of (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid?

The InChIKey is SUEMGYYNDGILKS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-23(2)11-8-16-18(13-23)33(32-20(16)25(26,27)28)14-6-7-15(21(30)34)17(12-14)31-24(19(29)22(35)36)9-4-3-5-10-24/h6-7,12,19,31H,3-5,8-11,13,29H2,1-2H3,(H2,30,34)(H,35,36)/t19-/m1/s1.

What are the key properties of (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid?

(2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid is sourced from PubChem (CID 118939231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).