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

C38H41Cl2N7O4S — CID 166832260

About 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 166832260) has the molecular formula C38H41Cl2N7O4S and a molecular weight of 762.76 g/mol. Its IUPAC name is 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 166832260
• Molecular Formula: C38H41Cl2N7O4S
• Molecular Weight: 762.76 g/mol
• Exact Mass: 761.23
• IUPAC Name: 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)cc(C)c1CNC[C@@H]1CCC(O)N1
• InChI: InChI=1S/C38H41Cl2N7O4S/c1-21-17-29(45-37(51-2)27(21)19-41-18-23-9-10-31(48)43-23)26-7-3-5-24(33(26)39)25-6-4-8-28(34(25)40)44-36-35-30(11-14-42-36)52-32(46-35)20-47-15-12-22(13-16-47)38(49)50/h3-8,11,14,17,22-23,31,41,43,48H,9-10,12-13,15-16,18-20H2,1-2H3,(H,42,44)(H,49,50)/t23-,31?/m0/s1
• InChIKey: MMZADVJILYGKTQ-YNBNEFOKSA-N
• XLogP: 7.24
• TPSA: 144.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid (CID 166832260) is 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC(C(=O)O)CC6)nc45)c3Cl)c2Cl)cc(C)c1CNC[C@@H]1CCC(O)N1.

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

The InChIKey is MMZADVJILYGKTQ-YNBNEFOKSA-N. The full InChI is InChI=1S/C38H41Cl2N7O4S/c1-21-17-29(45-37(51-2)27(21)19-41-18-23-9-10-31(48)43-23)26-7-3-5-24(33(26)39)25-6-4-8-28(34(25)40)44-36-35-30(11-14-42-36)52-32(46-35)20-47-15-12-22(13-16-47)38(49)50/h3-8,11,14,17,22-23,31,41,43,48H,9-10,12-13,15-16,18-20H2,1-2H3,(H,42,44)(H,49,50)/t23-,31?/m0/s1.

What are the key properties of 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-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-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 762.76 g/mol, XLogP of 7.24, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166832260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).