3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

C45H47F3N14O2S2 — CID 123937993

About 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 123937993) has the molecular formula C45H47F3N14O2S2 and a molecular weight of 937.09 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• PubChem CID: 123937993
• Molecular Formula: C45H47F3N14O2S2
• Molecular Weight: 937.09 g/mol
• Exact Mass: 936.34
• IUPAC Name: 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• SMILES: Cc1ccc(-c2cnc3c(NC4CCC(CC(NC(=O)c5cc(N6CCC(C(F)(F)F)CC6)c6ncc(-c7ccc(C)s7)n6c5)c5ncn[nH]5)C4)cc(C(=O)NC(C)c4ncn[nH]4)cn23)s1
• InChI: InChI=1S/C45H47F3N14O2S2/c1-24-4-8-37(65-24)35-18-49-41-33(16-28(20-61(35)41)43(63)55-26(3)39-51-22-53-58-39)56-31-7-6-27(14-31)15-32(40-52-23-54-59-40)57-44(64)29-17-34(60-12-10-30(11-13-60)45(46,47)48)42-50-19-36(62(42)21-29)38-9-5-25(2)66-38/h4-5,8-9,16-23,26-27,30-32,56H,6-7,10-15H2,1-3H3,(H,55,63)(H,57,64)(H,51,53,58)(H,52,54,59)
• InChIKey: AYHPZURTXMIBRA-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 191.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.09
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide?

The IUPAC name of 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 123937993) is 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide?

The canonical SMILES for 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide is Cc1ccc(-c2cnc3c(NC4CCC(CC(NC(=O)c5cc(N6CCC(C(F)(F)F)CC6)c6ncc(-c7ccc(C)s7)n6c5)c5ncn[nH]5)C4)cc(C(=O)NC(C)c4ncn[nH]4)cn23)s1.

What is the InChIKey of 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide?

The InChIKey is AYHPZURTXMIBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N14O2S2/c1-24-4-8-37(65-24)35-18-49-41-33(16-28(20-61(35)41)43(63)55-26(3)39-51-22-53-58-39)56-31-7-6-27(14-31)15-32(40-52-23-54-59-40)57-44(64)29-17-34(60-12-10-30(11-13-60)45(46,47)48)42-50-19-36(62(42)21-29)38-9-5-25(2)66-38/h4-5,8-9,16-23,26-27,30-32,56H,6-7,10-15H2,1-3H3,(H,55,63)(H,57,64)(H,51,53,58)(H,52,54,59).

What are the key properties of 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide?

3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 937.09 g/mol, XLogP of 8.70, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methylthiophen-2-yl)-8-[[3-[2-[[3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carbonyl]amino]-2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentyl]amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 123937993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).