3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C63H63F9N14O7S — CID 158841081

About 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158841081) has the molecular formula C63H63F9N14O7S and a molecular weight of 1331.34 g/mol. Its IUPAC name is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 158841081
• Molecular Formula: C63H63F9N14O7S
• Molecular Weight: 1331.34 g/mol
• Exact Mass: 1330.46
• IUPAC Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: CC(=O)N(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)C.CC(C)NCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C23H24F3N5O2.C21H22F3N5O.C19H17F3N4O4S/c1-14(2)31(15(3)32)8-5-9-33-21-7-6-16(10-17(21)23(24,25)26)18-11-20-22(19(12-27)29-18)28-13-30(20)4;1-13(2)26-7-4-8-30-19-6-5-14(9-15(19)21(22,23)24)16-10-18-20(17(11-25)28-16)27-12-29(18)3;1-26-11-24-18-15(10-23)25-14(9-16(18)26)12-4-5-17(13(8-12)19(20,21)22)29-6-3-7-30-31(2,27)28/h6-7,10-11,13-14H,5,8-9H2,1-4H3;5-6,9-10,12-13,26H,4,7-8H2,1-3H3;4-5,8-9,11H,3,6-7H2,1-2H3
• InChIKey: IYGGCQBZVRXGEF-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 266.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.34
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 158841081) is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is CC(=O)N(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)C.CC(C)NCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is IYGGCQBZVRXGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.C21H22F3N5O.C19H17F3N4O4S/c1-14(2)31(15(3)32)8-5-9-33-21-7-6-16(10-17(21)23(24,25)26)18-11-20-22(19(12-27)29-18)28-13-30(20)4;1-13(2)26-7-4-8-30-19-6-5-14(9-15(19)21(22,23)24)16-10-18-20(17(11-25)28-16)27-12-29(18)3;1-26-11-24-18-15(10-23)25-14(9-16(18)26)12-4-5-17(13(8-12)19(20,21)22)29-6-3-7-30-31(2,27)28/h6-7,10-11,13-14H,5,8-9H2,1-4H3;5-6,9-10,12-13,26H,4,7-8H2,1-3H3;4-5,8-9,11H,3,6-7H2,1-2H3.

What are the key properties of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1331.34 g/mol, XLogP of 12.12, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-propan-2-ylacetamide;1-methyl-6-[4-[3-(propan-2-ylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).