ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C26H34FN5O4 — CID 55929900

IUPACethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(N4CC(C)OC(C)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C26H34FN5O4/c1-4-35-25(33)21-6-8-24(28-15-21)30-9-11-31(12-10-30)26(34)29-14-20-5-7-23(22(27)13-20)32-16-18(2)36-19(3)17-32/h5-8,13,15,18-19H,4,9-12,14,16-17H2,1-3H3,(H,29,34)
InChIKeyVGPGCYDGRHJRCN-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.04
Rot. Bonds6

About ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55929900) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55929900
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Nameethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(N4CC(C)OC(C)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C26H34FN5O4/c1-4-35-25(33)21-6-8-24(28-15-21)30-9-11-31(12-10-30)26(34)29-14-20-5-7-23(22(27)13-20)32-16-18(2)36-19(3)17-32/h5-8,13,15,18-19H,4,9-12,14,16-17H2,1-3H3,(H,29,34)
InChIKeyVGPGCYDGRHJRCN-UHFFFAOYSA-N
XLogP3.04
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 55929900) is ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(N4CC(C)OC(C)C4)c(F)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VGPGCYDGRHJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-4-35-25(33)21-6-8-24(28-15-21)30-9-11-31(12-10-30)26(34)29-14-20-5-7-23(22(27)13-20)32-16-18(2)36-19(3)17-32/h5-8,13,15,18-19H,4,9-12,14,16-17H2,1-3H3,(H,29,34).
What are the key properties of ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55929900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).