3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide

C31H35F3N8O — CID 162544636

About 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 162544636) has the molecular formula C31H35F3N8O and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162544636
• Molecular Formula: C31H35F3N8O
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.29
• IUPAC Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(NCCc3ccncc3)cc(C(F)(F)F)c2)cc1N(/C=C(\N)c1cnn(C)c1C)N(C)C
• InChI: InChI=1S/C31H35F3N8O/c1-20-6-7-23(14-29(20)42(40(3)4)19-28(35)27-18-38-41(5)21(27)2)30(43)39-26-16-24(31(32,33)34)15-25(17-26)37-13-10-22-8-11-36-12-9-22/h6-9,11-12,14-19,37H,10,13,35H2,1-5H3,(H,39,43)/b28-19-
• InChIKey: STFCERHOVUXDBW-USHMODERSA-N
• XLogP: 5.60
• TPSA: 104.34 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	592.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide (CID 162544636) is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(NCCc3ccncc3)cc(C(F)(F)F)c2)cc1N(/C=C(\N)c1cnn(C)c1C)N(C)C.

What is the InChIKey of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is STFCERHOVUXDBW-USHMODERSA-N. The full InChI is InChI=1S/C31H35F3N8O/c1-20-6-7-23(14-29(20)42(40(3)4)19-28(35)27-18-38-41(5)21(27)2)30(43)39-26-16-24(31(32,33)34)15-25(17-26)37-13-10-22-8-11-36-12-9-22/h6-9,11-12,14-19,37H,10,13,35H2,1-5H3,(H,39,43)/b28-19-.

What are the key properties of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide?

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 592.67 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162544636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).