2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide

C33H36Cl2F6N8O — CID 123377658

About 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 123377658) has the molecular formula C33H36Cl2F6N8O and a molecular weight of 745.60 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 123377658
• Molecular Formula: C33H36Cl2F6N8O
• Molecular Weight: 745.60 g/mol
• Exact Mass: 744.23
• IUPAC Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNCC(C)(C)C)c2Cl)nc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)c(N3CCC(C(F)(F)F)CC3)nc21
• InChI: InChI=1S/C33H36Cl2F6N8O/c1-31(2,3)17-42-16-18-8-9-21(34)25(24(18)35)45-30-44-23-15-20(29(50)46-26(33(39,40)41)22-7-5-6-12-43-22)27(47-28(23)48(30)4)49-13-10-19(11-14-49)32(36,37)38/h5-9,12,15,19,26,42H,10-11,13-14,16-17H2,1-4H3,(H,44,45)(H,46,50)
• InChIKey: QZCMOSZYDHDBGM-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.60
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide (CID 123377658) is 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide is Cn1c(Nc2c(Cl)ccc(CNCC(C)(C)C)c2Cl)nc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)c(N3CCC(C(F)(F)F)CC3)nc21.

What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is QZCMOSZYDHDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2F6N8O/c1-31(2,3)17-42-16-18-8-9-21(34)25(24(18)35)45-30-44-23-15-20(29(50)46-26(33(39,40)41)22-7-5-6-12-43-22)27(47-28(23)48(30)4)49-13-10-19(11-14-49)32(36,37)38/h5-9,12,15,19,26,42H,10-11,13-14,16-17H2,1-4H3,(H,44,45)(H,46,50).

What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide?

2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 745.60 g/mol, XLogP of 8.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 123377658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).