tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate

C25H33F3N4O4 — CID 178140816

IUPACtert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCN(CCC(=O)OC(C)(C)C)C2)c1CO
InChIInChI=1S/C25H33F3N4O4/c1-15-19(14-33)23(31-30-22(15)18-8-7-16(12-20(18)34)25(26,27)28)29-17-6-5-10-32(13-17)11-9-21(35)36-24(2,3)4/h7-8,12,17,33-34H,5-6,9-11,13-14H2,1-4H3,(H,29,31)/t17-/m1/s1
InChIKeyGMEPDDWZHFVHPE-QGZVFWFLSA-N
MW510.56 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate

tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate (PubChem CID 178140816) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
PubChem CID178140816
Molecular FormulaC25H33F3N4O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC Nametert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCN(CCC(=O)OC(C)(C)C)C2)c1CO
InChIInChI=1S/C25H33F3N4O4/c1-15-19(14-33)23(31-30-22(15)18-8-7-16(12-20(18)34)25(26,27)28)29-17-6-5-10-32(13-17)11-9-21(35)36-24(2,3)4/h7-8,12,17,33-34H,5-6,9-11,13-14H2,1-4H3,(H,29,31)/t17-/m1/s1
InChIKeyGMEPDDWZHFVHPE-QGZVFWFLSA-N
XLogP4.28
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
tert-butyl 3-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837772
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 171837827
tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5H-thieno[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 177071088
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate (CID 178140816) is tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCN(CCC(=O)OC(C)(C)C)C2)c1CO.
What is the InChIKey of tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is GMEPDDWZHFVHPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-15-19(14-33)23(31-30-22(15)18-8-7-16(12-20(18)34)25(26,27)28)29-17-6-5-10-32(13-17)11-9-21(35)36-24(2,3)4/h7-8,12,17,33-34H,5-6,9-11,13-14H2,1-4H3,(H,29,31)/t17-/m1/s1.
What are the key properties of tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 510.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 178140816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).