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

C38H39Cl2N7O4S — CID 146339442

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

1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 146339442) has the molecular formula C38H39Cl2N7O4S and a molecular weight of 760.75 g/mol. Its IUPAC name is 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 146339442
• Molecular Formula: C38H39Cl2N7O4S
• Molecular Weight: 760.75 g/mol
• Exact Mass: 759.22
• IUPAC Name: 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)nc(C)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H39Cl2N7O4S/c1-21-27(19-41-18-23-9-10-32(48)44-23)30(51-2)17-29(43-21)26-7-3-5-24(34(26)39)25-6-4-8-28(35(25)40)45-37-36-31(11-14-42-37)52-33(46-36)20-47-15-12-22(13-16-47)38(49)50/h3-8,11,14,17,22-23,41H,9-10,12-13,15-16,18-20H2,1-2H3,(H,42,45)(H,44,48)(H,49,50)/t23-/m0/s1
• InChIKey: QDWXOHGMMXHTAY-QHCPKHFHSA-N
• XLogP: 7.45
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.75
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid (CID 146339442) is 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)nc(C)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is QDWXOHGMMXHTAY-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4S/c1-21-27(19-41-18-23-9-10-32(48)44-23)30(51-2)17-29(43-21)26-7-3-5-24(34(26)39)25-6-4-8-28(35(25)40)45-37-36-31(11-14-42-37)52-33(46-36)20-47-15-12-22(13-16-47)38(49)50/h3-8,11,14,17,22-23,41H,9-10,12-13,15-16,18-20H2,1-2H3,(H,42,45)(H,44,48)(H,49,50)/t23-/m0/s1.

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

1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 760.75 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146339442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).