4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide

C25H30F3N5O — CID 118939320

About 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide

4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide (PubChem CID 118939320) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide
• PubChem CID: 118939320
• Molecular Formula: C25H30F3N5O
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.24
• IUPAC Name: 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide
• SMILES: C#CCN1CCC[C@@H](Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4)ccc2C(N)=O)C1
• InChI: InChI=1S/C25H30F3N5O/c1-4-11-32-12-5-6-16(15-32)30-20-13-17(7-8-18(20)23(29)34)33-21-14-24(2,3)10-9-19(21)22(31-33)25(26,27)28/h1,7-8,13,16,30H,5-6,9-12,14-15H2,2-3H3,(H2,29,34)/t16-/m1/s1
• InChIKey: MGYZBBUQBXHFPG-MRXNPFEDSA-N
• XLogP: 4.01
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide?

The IUPAC name of 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide (CID 118939320) is 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide.

What is the SMILES notation for 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide?

The canonical SMILES for 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide is C#CCN1CCC[C@@H](Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4)ccc2C(N)=O)C1.

What is the InChIKey of 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide?

The InChIKey is MGYZBBUQBXHFPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-4-11-32-12-5-6-16(15-32)30-20-13-17(7-8-18(20)23(29)34)33-21-14-24(2,3)10-9-19(21)22(31-33)25(26,27)28/h1,7-8,13,16,30H,5-6,9-12,14-15H2,2-3H3,(H2,29,34)/t16-/m1/s1.

What are the key properties of 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide?

4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide has a molecular weight of 473.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide is sourced from PubChem (CID 118939320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).