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

C37H35Cl2F2N7O4S — CID 167247883

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

(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 167247883) has the molecular formula C37H35Cl2F2N7O4S and a molecular weight of 782.70 g/mol. Its IUPAC name is (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167247883
• Molecular Formula: C37H35Cl2F2N7O4S
• Molecular Weight: 782.70 g/mol
• Exact Mass: 781.18
• IUPAC Name: (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CC[C@H](C(=O)O)C6)nc45)c3Cl)c2Cl)nc(OC(F)F)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H35Cl2F2N7O4S/c1-19-14-27(46-35(52-37(40)41)25(19)16-42-15-21-8-9-29(49)44-21)24-6-2-4-22(31(24)38)23-5-3-7-26(32(23)39)45-34-33-28(10-12-43-34)53-30(47-33)18-48-13-11-20(17-48)36(50)51/h2-7,10,12,14,20-21,37,42H,8-9,11,13,15-18H2,1H3,(H,43,45)(H,44,49)(H,50,51)/t20-,21-/m0/s1
• InChIKey: CZMFTJNSPBMJSJ-SFTDATJTSA-N
• XLogP: 7.66
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 167247883) is (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CC[C@H](C(=O)O)C6)nc45)c3Cl)c2Cl)nc(OC(F)F)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is CZMFTJNSPBMJSJ-SFTDATJTSA-N. The full InChI is InChI=1S/C37H35Cl2F2N7O4S/c1-19-14-27(46-35(52-37(40)41)25(19)16-42-15-21-8-9-29(49)44-21)24-6-2-4-22(31(24)38)23-5-3-7-26(32(23)39)45-34-33-28(10-12-43-34)53-30(47-33)18-48-13-11-20(17-48)36(50)51/h2-7,10,12,14,20-21,37,42H,8-9,11,13,15-18H2,1H3,(H,43,45)(H,44,49)(H,50,51)/t20-,21-/m0/s1.

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

(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 782.70 g/mol, XLogP of 7.66, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167247883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).