2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C25H32F3N5O — CID 171838036

IUPAC2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCN(C2CCNCC2)C1
InChIInChI=1S/C25H32F3N5O/c1-16-20-5-3-13-33(19-4-2-12-32(15-19)18-8-10-29-11-9-18)24(20)31-30-23(16)21-7-6-17(14-22(21)34)25(26,27)28/h6-7,14,18-19,29,34H,2-5,8-13,15H2,1H3/t19-/m1/s1
InChIKeyXGFMMKLQKLTPEJ-LJQANCHMSA-N
MW475.56 g/mol
LogP4.15
Rot. Bonds3

About 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 171838036) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID171838036
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCN(C2CCNCC2)C1
InChIInChI=1S/C25H32F3N5O/c1-16-20-5-3-13-33(19-4-2-12-32(15-19)18-8-10-29-11-9-18)24(20)31-30-23(16)21-7-6-17(14-22(21)34)25(26,27)28/h6-7,14,18-19,29,34H,2-5,8-13,15H2,1H3/t19-/m1/s1
InChIKeyXGFMMKLQKLTPEJ-LJQANCHMSA-N
XLogP4.15
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826626
4-methyl-8-(1-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826546
5-fluoro-2-[4-methyl-7-[(3R)-1-methylpiperidin-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 171826679
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826859
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-[3-[(2S)-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171553360
2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 172535331
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826888
3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826695

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 171838036) is 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCN(C2CCNCC2)C1.
What is the InChIKey of 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XGFMMKLQKLTPEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-16-20-5-3-13-33(19-4-2-12-32(15-19)18-8-10-29-11-9-18)24(20)31-30-23(16)21-7-6-17(14-22(21)34)25(26,27)28/h6-7,14,18-19,29,34H,2-5,8-13,15H2,1H3/t19-/m1/s1.
What are the key properties of 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 475.56 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171838036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).