(E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C36H35F3N6O — CID 86274456

About (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86274456) has the molecular formula C36H35F3N6O and a molecular weight of 624.71 g/mol. Its IUPAC name is (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 86274456
• Molecular Formula: C36H35F3N6O
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.28
• IUPAC Name: (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4cnc5ccccn45)CC3)cc2)ccn1
• InChI: InChI=1S/C36H35F3N6O/c1-26-22-31(15-18-40-26)42-30-12-7-28(8-13-30)24-45(35(46)14-9-27-5-10-29(11-6-27)36(37,38)39)32-16-20-43(21-17-32)25-33-23-41-34-4-2-3-19-44(33)34/h2-15,18-19,22-23,32H,16-17,20-21,24-25H2,1H3,(H,40,42)/b14-9+
• InChIKey: ADFSZOPUQHPVAK-NTEUORMPSA-N
• XLogP: 7.51
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86274456) is (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4cnc5ccccn45)CC3)cc2)ccn1.

What is the InChIKey of (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ADFSZOPUQHPVAK-NTEUORMPSA-N. The full InChI is InChI=1S/C36H35F3N6O/c1-26-22-31(15-18-40-26)42-30-12-7-28(8-13-30)24-45(35(46)14-9-27-5-10-29(11-6-27)36(37,38)39)32-16-20-43(21-17-32)25-33-23-41-34-4-2-3-19-44(33)34/h2-15,18-19,22-23,32H,16-17,20-21,24-25H2,1H3,(H,40,42)/b14-9+.

What are the key properties of (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 624.71 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86274456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).