2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid

C37H34Cl2F2N8O4S — CID 176545349

About 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid

2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 176545349) has the molecular formula C37H34Cl2F2N8O4S and a molecular weight of 795.70 g/mol. Its IUPAC name is 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 176545349
• Molecular Formula: C37H34Cl2F2N8O4S
• Molecular Weight: 795.70 g/mol
• Exact Mass: 794.18
• IUPAC Name: 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
• SMILES: O=C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(Nc5nccc6sc(CN7CCC(CC(=O)O)C7)nc56)c4Cl)c3Cl)nc2OC(F)F)N1
• InChI: InChI=1S/C37H34Cl2F2N8O4S/c38-32-23(3-1-5-25(32)27-16-44-28(36(47-27)53-37(40)41)15-42-14-21-7-8-22(19-50)45-21)24-4-2-6-26(33(24)39)46-35-34-29(9-11-43-35)54-30(48-34)18-49-12-10-20(17-49)13-31(51)52/h1-6,9,11,16,20-21,37,42,45H,7-8,10,12-15,17-18H2,(H,43,46)(H,51,52)/t20?,21-/m0/s1
• InChIKey: NTQWNBAROFEAOW-LBAQZLPGSA-N
• XLogP: 7.32
• TPSA: 154.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.70
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid (CID 176545349) is 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid is O=C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(Nc5nccc6sc(CN7CCC(CC(=O)O)C7)nc56)c4Cl)c3Cl)nc2OC(F)F)N1.

What is the InChIKey of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is NTQWNBAROFEAOW-LBAQZLPGSA-N. The full InChI is InChI=1S/C37H34Cl2F2N8O4S/c38-32-23(3-1-5-25(32)27-16-44-28(36(47-27)53-37(40)41)15-42-14-21-7-8-22(19-50)45-21)24-4-2-6-26(33(24)39)46-35-34-29(9-11-43-35)54-30(48-34)18-49-12-10-20(17-49)13-31(51)52/h1-6,9,11,16,20-21,37,42,45H,7-8,10,12-15,17-18H2,(H,43,46)(H,51,52)/t20?,21-/m0/s1.

What are the key properties of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?

2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 795.70 g/mol, XLogP of 7.32, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[[(2S)-5-(oxomethylidene)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 176545349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).