ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

C27H28Cl2FN5O3 — CID 59168236

IUPACethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCOCC4)c3)CC2)c(Cl)c1
InChIInChI=1S/C27H28Cl2FN5O3/c1-2-38-27(36)19-14-22(29)26(31-17-19)35-7-5-33(6-8-35)20-15-24(18-3-4-23(30)21(28)13-18)32-25(16-20)34-9-11-37-12-10-34/h3-4,13-17H,2,5-12H2,1H3
InChIKeyAJXSQIISWMGSCM-UHFFFAOYSA-N
MW560.46 g/mol
LogP4.93
Rot. Bonds6

About ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59168236) has the molecular formula C27H28Cl2FN5O3 and a molecular weight of 560.46 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59168236
Molecular FormulaC27H28Cl2FN5O3
Molecular Weight560.46 g/mol
Exact Mass559.16
IUPAC Nameethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCOCC4)c3)CC2)c(Cl)c1
InChIInChI=1S/C27H28Cl2FN5O3/c1-2-38-27(36)19-14-22(29)26(31-17-19)35-7-5-33(6-8-35)20-15-24(18-3-4-23(30)21(28)13-18)32-25(16-20)34-9-11-37-12-10-34/h3-4,13-17H,2,5-12H2,1H3
InChIKeyAJXSQIISWMGSCM-UHFFFAOYSA-N
XLogP4.93
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (CID 59168236) is ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCOCC4)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AJXSQIISWMGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN5O3/c1-2-38-27(36)19-14-22(29)26(31-17-19)35-7-5-33(6-8-35)20-15-24(18-3-4-23(30)21(28)13-18)32-25(16-20)34-9-11-37-12-10-34/h3-4,13-17H,2,5-12H2,1H3.
What are the key properties of ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 560.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[2-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).