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

C38H40Cl2N8O3S — CID 162476788

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

1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 162476788) has the molecular formula C38H40Cl2N8O3S and a molecular weight of 759.76 g/mol. Its IUPAC name is 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 162476788
• Molecular Formula: C38H40Cl2N8O3S
• Molecular Weight: 759.76 g/mol
• Exact Mass: 758.23
• IUPAC Name: 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(Cc2nc3c(Nc4cccc(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)nccc3s2)CC1
• InChI: InChI=1S/C38H40Cl2N8O3S/c1-41-37(50)22-14-17-48(18-15-22)21-32-47-35-30(52-32)13-16-43-36(35)45-29-8-4-6-26(34(29)40)25-5-3-7-27(33(25)39)28-11-9-23(38(46-28)51-2)19-42-20-24-10-12-31(49)44-24/h3-9,11,13,16,22,24,42H,10,12,14-15,17-21H2,1-2H3,(H,41,50)(H,43,45)(H,44,49)/t24-/m0/s1
• InChIKey: IVDVSTDREWXPJI-DEOSSOPVSA-N
• XLogP: 6.81
• TPSA: 133.40 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	759.76
LogP ≤ 5	6.81
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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide (CID 162476788) is 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(Cc2nc3c(Nc4cccc(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)nccc3s2)CC1.

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

The InChIKey is IVDVSTDREWXPJI-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H40Cl2N8O3S/c1-41-37(50)22-14-17-48(18-15-22)21-32-47-35-30(52-32)13-16-43-36(35)45-29-8-4-6-26(34(29)40)25-5-3-7-27(33(25)39)28-11-9-23(38(46-28)51-2)19-42-20-24-10-12-31(49)44-24/h3-9,11,13,16,22,24,42H,10,12,14-15,17-21H2,1-2H3,(H,41,50)(H,43,45)(H,44,49)/t24-/m0/s1.

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

1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 759.76 g/mol, XLogP of 6.81, 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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 162476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).