N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide

C29H36F3N7O3 — CID 170259914

IUPACN-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(NC(=O)CN4CCCCC4)nc23)C1
InChIInChI=1S/C29H36F3N7O3/c1-18(17-40)39-13-5-6-20(15-39)33-28-27-22(9-10-24(35-27)34-25(42)16-38-11-3-2-4-12-38)26(36-37-28)21-8-7-19(14-23(21)41)29(30,31)32/h7-10,14,18,20,40-41H,2-6,11-13,15-17H2,1H3,(H,33,37)(H,34,35,42)/t18?,20-/m1/s1
InChIKeyZFZKQMUKYLVAOF-ROPPNANJSA-N
MW587.65 g/mol
LogP4.10
Rot. Bonds8

About N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide

N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide (PubChem CID 170259914) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide
PubChem CID170259914
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC NameN-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(NC(=O)CN4CCCCC4)nc23)C1
InChIInChI=1S/C29H36F3N7O3/c1-18(17-40)39-13-5-6-20(15-39)33-28-27-22(9-10-24(35-27)34-25(42)16-38-11-3-2-4-12-38)26(36-37-28)21-8-7-19(14-23(21)41)29(30,31)32/h7-10,14,18,20,40-41H,2-6,11-13,15-17H2,1H3,(H,33,37)(H,34,35,42)/t18?,20-/m1/s1
InChIKeyZFZKQMUKYLVAOF-ROPPNANJSA-N
XLogP4.10
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide with MolForge

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Related Compounds

2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170260047
2-[6-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259546
2-[4-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259221
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
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-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170259319
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149

Frequently Asked Questions

What is the IUPAC name of N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide (CID 170259914) is N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide is CC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(NC(=O)CN4CCCCC4)nc23)C1.
What is the InChIKey of N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide?
The InChIKey is ZFZKQMUKYLVAOF-ROPPNANJSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-18(17-40)39-13-5-6-20(15-39)33-28-27-22(9-10-24(35-27)34-25(42)16-38-11-3-2-4-12-38)26(36-37-28)21-8-7-19(14-23(21)41)29(30,31)32/h7-10,14,18,20,40-41H,2-6,11-13,15-17H2,1H3,(H,33,37)(H,34,35,42)/t18?,20-/m1/s1.
What are the key properties of N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide?
N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide has a molecular weight of 587.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 170259914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).