4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C39H40Cl2FN7O4S — CID 167248701

About 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 167248701) has the molecular formula C39H40Cl2FN7O4S and a molecular weight of 792.77 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 167248701
• Molecular Formula: C39H40Cl2FN7O4S
• Molecular Weight: 792.77 g/mol
• Exact Mass: 791.22
• IUPAC Name: 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CNC6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)nc(OCF)c1CNCC1CCC(=O)N1
• InChI: InChI=1S/C39H40Cl2FN7O4S/c1-21-16-30(48-38(53-20-42)28(21)18-43-17-24-12-13-32(50)46-24)27-6-2-4-25(34(27)40)26-5-3-7-29(35(26)41)47-37-36-31(14-15-44-37)54-33(49-36)19-45-23-10-8-22(9-11-23)39(51)52/h2-7,14-16,22-24,43,45H,8-13,17-20H2,1H3,(H,44,47)(H,46,50)(H,51,52)
• InChIKey: QDNBTHUYRSZYPG-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.77
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 167248701) is 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid is Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CNC6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)nc(OCF)c1CNCC1CCC(=O)N1.

What is the InChIKey of 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is QDNBTHUYRSZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2FN7O4S/c1-21-16-30(48-38(53-20-42)28(21)18-43-17-24-12-13-32(50)46-24)27-6-2-4-25(34(27)40)26-5-3-7-29(35(26)41)47-37-36-31(14-15-44-37)54-33(49-36)19-45-23-10-8-22(9-11-23)39(51)52/h2-7,14-16,22-24,43,45H,8-13,17-20H2,1H3,(H,44,47)(H,46,50)(H,51,52).

What are the key properties of 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 792.77 g/mol, XLogP of 8.19, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloro-3-[2-chloro-3-[6-(fluoromethoxy)-4-methyl-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167248701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).