6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine

C55H51ClF7N9O2 — CID 163201705

About 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine (PubChem CID 163201705) has the molecular formula C55H51ClF7N9O2 and a molecular weight of 1038.51 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine
• PubChem CID: 163201705
• Molecular Formula: C55H51ClF7N9O2
• Molecular Weight: 1038.51 g/mol
• Exact Mass: 1037.37
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.Fc1ccc2c(Nc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)ncnc2c1
• InChI: InChI=1S/C29H28ClF3N4O2.C26H23F4N5/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;27-19-4-11-23-24(16-19)31-17-32-25(23)33-20-5-9-22(10-6-20)35-13-1-12-34(14-15-35)21-7-2-18(3-8-21)26(28,29)30/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);2-11,16-17H,1,12-15H2,(H,31,32,33)
• InChIKey: JIRHIPPCIZEOQG-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.51
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine?

The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine (CID 163201705) is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine?

The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.Fc1ccc2c(Nc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)ncnc2c1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine?

The InChIKey is JIRHIPPCIZEOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2.C26H23F4N5/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;27-19-4-11-23-24(16-19)31-17-32-25(23)33-20-5-9-22(10-6-20)35-13-1-12-34(14-15-35)21-7-2-18(3-8-21)26(28,29)30/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);2-11,16-17H,1,12-15H2,(H,31,32,33).

What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine?

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine has a molecular weight of 1038.51 g/mol, XLogP of 13.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-fluoro-N-[4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 163201705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).