N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide

C31H30ClF3N8O4 — CID 172629291

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESC=C(C)c1cnc2c(n1)c(=O)c(N1CCN(C(=O)c3ncnc(C)c3O)CC1)c(CC)n2CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H30ClF3N8O4/c1-5-22-26(41-8-10-42(11-9-41)30(47)25-27(45)17(4)37-15-38-25)28(46)24-29(36-13-21(40-24)16(2)3)43(22)14-23(44)39-20-7-6-18(12-19(20)32)31(33,34)35/h6-7,12-13,15,45H,2,5,8-11,14H2,1,3-4H3,(H,39,44)
InChIKeyBCOXKUIFIMMWFH-UHFFFAOYSA-N
MW671.08 g/mol
LogP4.46
Rot. Bonds7

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629291) has the molecular formula C31H30ClF3N8O4 and a molecular weight of 671.08 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629291
Molecular FormulaC31H30ClF3N8O4
Molecular Weight671.08 g/mol
Exact Mass670.20
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESC=C(C)c1cnc2c(n1)c(=O)c(N1CCN(C(=O)c3ncnc(C)c3O)CC1)c(CC)n2CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H30ClF3N8O4/c1-5-22-26(41-8-10-42(11-9-41)30(47)25-27(45)17(4)37-15-38-25)28(46)24-29(36-13-21(40-24)16(2)3)43(22)14-23(44)39-20-7-6-18(12-19(20)32)31(33,34)35/h6-7,12-13,15,45H,2,5,8-11,14H2,1,3-4H3,(H,39,44)
InChIKeyBCOXKUIFIMMWFH-UHFFFAOYSA-N
XLogP4.46
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.08
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629291) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide is C=C(C)c1cnc2c(n1)c(=O)c(N1CCN(C(=O)c3ncnc(C)c3O)CC1)c(CC)n2CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is BCOXKUIFIMMWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N8O4/c1-5-22-26(41-8-10-42(11-9-41)30(47)25-27(45)17(4)37-15-38-25)28(46)24-29(36-13-21(40-24)16(2)3)43(22)14-23(44)39-20-7-6-18(12-19(20)32)31(33,34)35/h6-7,12-13,15,45H,2,5,8-11,14H2,1,3-4H3,(H,39,44).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 671.08 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxo-2-prop-1-en-2-ylpyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).