4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C21H19ClF3N5O4 — CID 170347436

IUPAC4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESCn1c(=O)c(=O)n(C2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21
InChIInChI=1S/C21H19ClF3N5O4/c1-28-16-10-12(22)11-26-17(16)30(19(32)18(28)31)14-6-8-29(9-7-14)20(33)27-13-2-4-15(5-3-13)34-21(23,24)25/h2-5,10-11,14H,6-9H2,1H3,(H,27,33)
InChIKeyXPUHLGMPKOSUGZ-UHFFFAOYSA-N
MW497.86 g/mol
LogP3.52
Rot. Bonds3

About 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 170347436) has the molecular formula C21H19ClF3N5O4 and a molecular weight of 497.86 g/mol. Its IUPAC name is 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID170347436
Molecular FormulaC21H19ClF3N5O4
Molecular Weight497.86 g/mol
Exact Mass497.11
IUPAC Name4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESCn1c(=O)c(=O)n(C2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21
InChIInChI=1S/C21H19ClF3N5O4/c1-28-16-10-12(22)11-26-17(16)30(19(32)18(28)31)14-6-8-29(9-7-14)20(33)27-13-2-4-15(5-3-13)34-21(23,24)25/h2-5,10-11,14H,6-9H2,1H3,(H,27,33)
InChIKeyXPUHLGMPKOSUGZ-UHFFFAOYSA-N
XLogP3.52
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 170347436) is 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is Cn1c(=O)c(=O)n(C2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncc(Cl)cc21.
What is the InChIKey of 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is XPUHLGMPKOSUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O4/c1-28-16-10-12(22)11-26-17(16)30(19(32)18(28)31)14-6-8-29(9-7-14)20(33)27-13-2-4-15(5-3-13)34-21(23,24)25/h2-5,10-11,14H,6-9H2,1H3,(H,27,33).
What are the key properties of 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 497.86 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 170347436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).