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

C35H33ClF3N9O5 — CID 172629652

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)c3)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C35H33ClF3N9O5/c1-5-24-30(46-10-12-47(13-11-46)34(52)29-31(50)19(3)41-17-42-29)32(51)28-33(43-18(2)27(45-28)20-8-9-40-26(14-20)53-4)48(24)16-25(49)44-23-7-6-21(15-22(23)36)35(37,38)39/h6-9,14-15,17,50H,5,10-13,16H2,1-4H3,(H,44,49)
InChIKeyDBLUWWMTUARMQI-UHFFFAOYSA-N
MW752.15 g/mol
LogP4.81
Rot. Bonds8

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629652) has the molecular formula C35H33ClF3N9O5 and a molecular weight of 752.15 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]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
PubChem CID172629652
Molecular FormulaC35H33ClF3N9O5
Molecular Weight752.15 g/mol
Exact Mass751.22
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)c3)c(C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C35H33ClF3N9O5/c1-5-24-30(46-10-12-47(13-11-46)34(52)29-31(50)19(3)41-17-42-29)32(51)28-33(43-18(2)27(45-28)20-8-9-40-26(14-20)53-4)48(24)16-25(49)44-23-7-6-21(15-22(23)36)35(37,38)39/h6-9,14-15,17,50H,5,10-13,16H2,1-4H3,(H,44,49)
InChIKeyDBLUWWMTUARMQI-UHFFFAOYSA-N
XLogP4.81
TPSA168.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.15
LogP ≤ 54.81
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]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629652) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?
The InChIKey is DBLUWWMTUARMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3N9O5/c1-5-24-30(46-10-12-47(13-11-46)34(52)29-31(50)19(3)41-17-42-29)32(51)28-33(43-18(2)27(45-28)20-8-9-40-26(14-20)53-4)48(24)16-25(49)44-23-7-6-21(15-22(23)36)35(37,38)39/h6-9,14-15,17,50H,5,10-13,16H2,1-4H3,(H,44,49).
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]-2-(2-methoxy-4-pyridinyl)-3-methyl-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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 752.15 g/mol, XLogP of 4.81, 8 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]-2-(2-methoxy-4-pyridinyl)-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).