6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol

C25H31F3N4O2 — CID 171837881

IUPAC6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
SMILESCc1cc(N[C@@H]2CCCN(CC3CC4(CC(O)C4)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C25H31F3N4O2/c1-15-7-22(30-31-23(15)20-5-4-17(8-21(20)34)25(26,27)28)29-18-3-2-6-32(14-18)13-16-9-24(10-16)11-19(33)12-24/h4-5,7-8,16,18-19,33-34H,2-3,6,9-14H2,1H3,(H,29,30)/t16?,18-,19?,24?/m1/s1
InChIKeyONGSAJKWIGIKLK-QVZMGFRASA-N
MW476.54 g/mol
LogP4.60
Rot. Bonds5

About 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol

6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol (PubChem CID 171837881) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol.

Molecular Properties

Compound Name6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
PubChem CID171837881
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
SMILESCc1cc(N[C@@H]2CCCN(CC3CC4(CC(O)C4)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C25H31F3N4O2/c1-15-7-22(30-31-23(15)20-5-4-17(8-21(20)34)25(26,27)28)29-18-3-2-6-32(14-18)13-16-9-24(10-16)11-19(33)12-24/h4-5,7-8,16,18-19,33-34H,2-3,6,9-14H2,1H3,(H,29,30)/t16?,18-,19?,24?/m1/s1
InChIKeyONGSAJKWIGIKLK-QVZMGFRASA-N
XLogP4.60
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
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
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
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
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 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
2-methyl-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 170381964
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol?
The IUPAC name of 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol (CID 171837881) is 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol.
What is the SMILES notation for 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol?
The canonical SMILES for 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol is Cc1cc(N[C@@H]2CCCN(CC3CC4(CC(O)C4)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol?
The InChIKey is ONGSAJKWIGIKLK-QVZMGFRASA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-15-7-22(30-31-23(15)20-5-4-17(8-21(20)34)25(26,27)28)29-18-3-2-6-32(14-18)13-16-9-24(10-16)11-19(33)12-24/h4-5,7-8,16,18-19,33-34H,2-3,6,9-14H2,1H3,(H,29,30)/t16?,18-,19?,24?/m1/s1.
What are the key properties of 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol?
6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol has a molecular weight of 476.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol is sourced from PubChem (CID 171837881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).