3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C35H39F3N8O — CID 138564503

About 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 138564503) has the molecular formula C35H39F3N8O and a molecular weight of 644.75 g/mol. Its IUPAC name is 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 138564503
• Molecular Formula: C35H39F3N8O
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.32
• IUPAC Name: 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CN/C=C(\CN)Nc1cccn2c(C#Cc3cc(C(=O)Nc4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc12
• InChI: InChI=1S/C35H39F3N8O/c1-23-7-8-25(16-24(23)10-12-29-20-41-33-32(6-5-14-46(29)33)42-28(18-39)19-40-2)34(47)43-27-11-9-26(31(17-27)35(36,37)38)21-45-15-13-30(22-45)44(3)4/h5-9,11,14,16-17,19-20,30,40,42H,13,15,18,21-22,39H2,1-4H3,(H,43,47)/b28-19+/t30-/m0/s1
• InChIKey: ZFBAPBLGFYIWPQ-XGLKJEJJSA-N
• XLogP: 4.88
• TPSA: 102.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 138564503) is 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CN/C=C(\CN)Nc1cccn2c(C#Cc3cc(C(=O)Nc4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc12.

What is the InChIKey of 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is ZFBAPBLGFYIWPQ-XGLKJEJJSA-N. The full InChI is InChI=1S/C35H39F3N8O/c1-23-7-8-25(16-24(23)10-12-29-20-41-33-32(6-5-14-46(29)33)42-28(18-39)19-40-2)34(47)43-27-11-9-26(31(17-27)35(36,37)38)21-45-15-13-30(22-45)44(3)4/h5-9,11,14,16-17,19-20,30,40,42H,13,15,18,21-22,39H2,1-4H3,(H,43,47)/b28-19+/t30-/m0/s1.

What are the key properties of 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 644.75 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 138564503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).