N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid

C35H41ClF3N5O4 — CID 135334924

About N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid

N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 135334924) has the molecular formula C35H41ClF3N5O4 and a molecular weight of 688.19 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 135334924
• Molecular Formula: C35H41ClF3N5O4
• Molecular Weight: 688.19 g/mol
• Exact Mass: 687.28
• IUPAC Name: N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(OC)c(-c2cn3ccc(NC4CCC(CN5CCN(Cc6ccccc6)CC5)CC4)cc3n2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H40ClN5O2.C2HF3O2/c1-40-31-20-32(41-2)29(34)19-28(31)30-23-39-13-12-27(18-33(39)36-30)35-26-10-8-25(9-11-26)22-38-16-14-37(15-17-38)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h3-7,12-13,18-20,23,25-26,35H,8-11,14-17,21-22H2,1-2H3;(H,6,7)
• InChIKey: MWNIREBJGNZLIZ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.19
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 135334924) is N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid is COc1cc(OC)c(-c2cn3ccc(NC4CCC(CN5CCN(Cc6ccccc6)CC5)CC4)cc3n2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is MWNIREBJGNZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O2.C2HF3O2/c1-40-31-20-32(41-2)29(34)19-28(31)30-23-39-13-12-27(18-33(39)36-30)35-26-10-8-25(9-11-26)22-38-16-14-37(15-17-38)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h3-7,12-13,18-20,23,25-26,35H,8-11,14-17,21-22H2,1-2H3;(H,6,7).

What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid?

N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 688.19 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135334924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).