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

C36H34Cl2F2N8O4S — CID 167248173

About 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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 167248173) has the molecular formula C36H34Cl2F2N8O4S and a molecular weight of 783.69 g/mol. Its IUPAC name is 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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: 167248173
• Molecular Formula: C36H34Cl2F2N8O4S
• Molecular Weight: 783.69 g/mol
• Exact Mass: 782.18
• IUPAC Name: 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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(O)CC1CCN(Cc2nc3c(Nc4cccc(-c5cccc(-c6cnc(CNCC7CCC(=O)N7)c(OC(F)F)n6)c5Cl)c4Cl)nccc3s2)C1
• InChI: InChI=1S/C36H34Cl2F2N8O4S/c37-31-21(3-1-5-23(31)25-16-43-26(35(46-25)52-36(39)40)15-41-14-20-7-8-28(49)44-20)22-4-2-6-24(32(22)38)45-34-33-27(9-11-42-34)53-29(47-33)18-48-12-10-19(17-48)13-30(50)51/h1-6,9,11,16,19-20,36,41H,7-8,10,12-15,17-18H2,(H,42,45)(H,44,49)(H,50,51)
• InChIKey: HQOLJWQIWQRRII-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 154.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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 167248173) is 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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(O)CC1CCN(Cc2nc3c(Nc4cccc(-c5cccc(-c6cnc(CNCC7CCC(=O)N7)c(OC(F)F)n6)c5Cl)c4Cl)nccc3s2)C1.

What is the InChIKey of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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 HQOLJWQIWQRRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2F2N8O4S/c37-31-21(3-1-5-23(31)25-16-43-26(35(46-25)52-36(39)40)15-41-14-20-7-8-28(49)44-20)22-4-2-6-24(32(22)38)45-34-33-27(9-11-42-34)53-29(47-33)18-48-12-10-19(17-48)13-30(50)51/h1-6,9,11,16,19-20,36,41H,7-8,10,12-15,17-18H2,(H,42,45)(H,44,49)(H,50,51).

What are the key properties of 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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-[[(5-oxopyrrolidin-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 783.69 g/mol, XLogP of 7.13, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-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 167248173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).