ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

C24H32F3N5O4 — CID 178140581

IUPACethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3COC)cc2CN)C1
InChIInChI=1S/C24H32F3N5O4/c1-3-36-21(34)6-8-32-7-4-5-18(13-32)29-23-15(12-28)10-19(30-31-23)22-16(14-35-2)9-17(11-20(22)33)24(25,26)27/h9-11,18,33H,3-8,12-14,28H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyRTIRCVTXQPESOG-GOSISDBHSA-N
MW511.55 g/mol
LogP3.30
Rot. Bonds10

About ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (PubChem CID 178140581) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
PubChem CID178140581
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Nameethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3COC)cc2CN)C1
InChIInChI=1S/C24H32F3N5O4/c1-3-36-21(34)6-8-32-7-4-5-18(13-32)29-23-15(12-28)10-19(30-31-23)22-16(14-35-2)9-17(11-20(22)33)24(25,26)27/h9-11,18,33H,3-8,12-14,28H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyRTIRCVTXQPESOG-GOSISDBHSA-N
XLogP3.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (CID 178140581) is ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3COC)cc2CN)C1.
What is the InChIKey of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is RTIRCVTXQPESOG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-3-36-21(34)6-8-32-7-4-5-18(13-32)29-23-15(12-28)10-19(30-31-23)22-16(14-35-2)9-17(11-20(22)33)24(25,26)27/h9-11,18,33H,3-8,12-14,28H2,1-2H3,(H,29,31)/t18-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 511.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 178140581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).