N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C33H32ClF3N10O4 — CID 172629285

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3cnn(C)c3)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H32ClF3N10O4/c1-5-23-28(45-8-10-46(11-9-45)32(51)27-29(49)18(3)38-16-39-27)30(50)26-31(41-17(2)25(43-26)19-13-40-44(4)14-19)47(23)15-24(48)42-22-7-6-20(12-21(22)34)33(35,36)37/h6-7,12-14,16,49H,5,8-11,15H2,1-4H3,(H,42,48)
InChIKeyRNTKYQDHIOCMTF-UHFFFAOYSA-N
MW725.13 g/mol
LogP4.14
Rot. Bonds7

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629285) has the molecular formula C33H32ClF3N10O4 and a molecular weight of 725.13 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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629285
Molecular FormulaC33H32ClF3N10O4
Molecular Weight725.13 g/mol
Exact Mass724.22
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3cnn(C)c3)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H32ClF3N10O4/c1-5-23-28(45-8-10-46(11-9-45)32(51)27-29(49)18(3)38-16-39-27)30(50)26-31(41-17(2)25(43-26)19-13-40-44(4)14-19)47(23)15-24(48)42-22-7-6-20(12-21(22)34)33(35,36)37/h6-7,12-14,16,49H,5,8-11,15H2,1-4H3,(H,42,48)
InChIKeyRNTKYQDHIOCMTF-UHFFFAOYSA-N
XLogP4.14
TPSA164.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.13
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629285) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3cnn(C)c3)c(C)nc2n1CC(=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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is RNTKYQDHIOCMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N10O4/c1-5-23-28(45-8-10-46(11-9-45)32(51)27-29(49)18(3)38-16-39-27)30(50)26-31(41-17(2)25(43-26)19-13-40-44(4)14-19)47(23)15-24(48)42-22-7-6-20(12-21(22)34)33(35,36)37/h6-7,12-14,16,49H,5,8-11,15H2,1-4H3,(H,42,48).
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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[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]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 725.13 g/mol, XLogP of 4.14, 7 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-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-3-methyl-2-(1-methylpyrazol-4-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).