ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate

C26H23ClFN5O3 — CID 175411576

IUPACethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)cc(N3CCOCC3)nc2c1
InChIInChI=1S/C26H23ClFN5O3/c1-2-36-26(34)16-3-5-19-22(11-16)31-25(33-7-9-35-10-8-33)14-23(19)30-18-13-24(32-29-15-18)20-12-17(27)4-6-21(20)28/h3-6,11-15H,2,7-10H2,1H3,(H,30,31,32)
InChIKeySDUNIMMAPUZMFD-UHFFFAOYSA-N
MW507.95 g/mol
LogP5.24
Rot. Bonds6

About ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate

ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate (PubChem CID 175411576) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate
PubChem CID175411576
Molecular FormulaC26H23ClFN5O3
Molecular Weight507.95 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)cc(N3CCOCC3)nc2c1
InChIInChI=1S/C26H23ClFN5O3/c1-2-36-26(34)16-3-5-19-22(11-16)31-25(33-7-9-35-10-8-33)14-23(19)30-18-13-24(32-29-15-18)20-12-17(27)4-6-21(20)28/h3-6,11-15H,2,7-10H2,1H3,(H,30,31,32)
InChIKeySDUNIMMAPUZMFD-UHFFFAOYSA-N
XLogP5.24
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate?
The IUPAC name of ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate (CID 175411576) is ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate?
The canonical SMILES for ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate is CCOC(=O)c1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)cc(N3CCOCC3)nc2c1.
What is the InChIKey of ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate?
The InChIKey is SDUNIMMAPUZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-2-36-26(34)16-3-5-19-22(11-16)31-25(33-7-9-35-10-8-33)14-23(19)30-18-13-24(32-29-15-18)20-12-17(27)4-6-21(20)28/h3-6,11-15H,2,7-10H2,1H3,(H,30,31,32).
What are the key properties of ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate?
ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate has a molecular weight of 507.95 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate is sourced from PubChem (CID 175411576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).