N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C37H37ClF4N10O4 — CID 177242018

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 177242018) has the molecular formula C37H37ClF4N10O4 and a molecular weight of 797.21 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 177242018
• Molecular Formula: C37H37ClF4N10O4
• Molecular Weight: 797.21 g/mol
• Exact Mass: 796.26
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccc(CN4CCCC4)c(F)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C37H37ClF4N10O4/c1-3-28-32(49-12-14-50(15-13-49)36(56)31-33(54)21(2)43-20-44-31)34(55)30-35(51(28)19-29(53)45-27-9-7-23(16-25(27)38)37(40,41)42)47-52(46-30)24-8-6-22(26(39)17-24)18-48-10-4-5-11-48/h6-9,16-17,20,54H,3-5,10-15,18-19H2,1-2H3,(H,45,53)
• InChIKey: QBIRCUGYXZIPQW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 154.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.21
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 177242018) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccc(CN4CCCC4)c(F)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is QBIRCUGYXZIPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF4N10O4/c1-3-28-32(49-12-14-50(15-13-49)36(56)31-33(54)21(2)43-20-44-31)34(55)30-35(51(28)19-29(53)45-27-9-7-23(16-25(27)38)37(40,41)42)47-52(46-30)24-8-6-22(26(39)17-24)18-48-10-4-5-11-48/h6-9,16-17,20,54H,3-5,10-15,18-19H2,1-2H3,(H,45,53).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 797.21 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 177242018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).