2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide

C59H58Cl2F6N10O2 — CID 91576329

About 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide

2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 91576329) has the molecular formula C59H58Cl2F6N10O2 and a molecular weight of 1124.07 g/mol. Its IUPAC name is 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

• Compound Name: 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide
• PubChem CID: 91576329
• Molecular Formula: C59H58Cl2F6N10O2
• Molecular Weight: 1124.07 g/mol
• Exact Mass: 1122.40
• IUPAC Name: 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide
• SMILES: CCCC(c1ccc(NC(=O)C(c2ccc(-n3cnc4cccnc43)cc2Cl)C(C(=O)Nc2ccc(C(CC)C3CCNCC3)c(C(F)(F)F)c2)c2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F)C1CCNCC1
• InChI: InChI=1S/C59H58Cl2F6N10O2/c1-3-7-41(35-20-26-69-27-21-35)43-15-11-37(29-47(43)59(65,66)67)75-57(79)53(45-17-13-39(31-49(45)61)77-33-73-51-9-6-23-71-55(51)77)52(44-16-12-38(30-48(44)60)76-32-72-50-8-5-22-70-54(50)76)56(78)74-36-10-14-42(46(28-36)58(62,63)64)40(4-2)34-18-24-68-25-19-34/h5-6,8-17,22-23,28-35,40-41,52-53,68-69H,3-4,7,18-21,24-27H2,1-2H3,(H,74,78)(H,75,79)
• InChIKey: GTZLRBUCXUUYSP-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 143.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.07
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide?

The IUPAC name of 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide (CID 91576329) is 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide.

What is the SMILES notation for 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide?

The canonical SMILES for 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide is CCCC(c1ccc(NC(=O)C(c2ccc(-n3cnc4cccnc43)cc2Cl)C(C(=O)Nc2ccc(C(CC)C3CCNCC3)c(C(F)(F)F)c2)c2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F)C1CCNCC1.

What is the InChIKey of 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide?

The InChIKey is GTZLRBUCXUUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58Cl2F6N10O2/c1-3-7-41(35-20-26-69-27-21-35)43-15-11-37(29-47(43)59(65,66)67)75-57(79)53(45-17-13-39(31-49(45)61)77-33-73-51-9-6-23-71-55(51)77)52(44-16-12-38(30-48(44)60)76-32-72-50-8-5-22-70-54(50)76)56(78)74-36-10-14-42(46(28-36)58(62,63)64)40(4-2)34-18-24-68-25-19-34/h5-6,8-17,22-23,28-35,40-41,52-53,68-69H,3-4,7,18-21,24-27H2,1-2H3,(H,74,78)(H,75,79).

What are the key properties of 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide?

2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 1124.07 g/mol, XLogP of 14.02, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-(1-piperidin-4-ylbutyl)-3-(trifluoromethyl)phenyl]-N'-[4-(1-piperidin-4-ylpropyl)-3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 91576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).