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

C25H31F3N4O2 — CID 171826764

IUPAC2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc2c(nn1)N(C1CCCN(CC3(O)CCC3)C1)CCC2
InChIInChI=1S/C25H31F3N4O2/c1-16-11-18(25(26,27)28)13-21(33)22(16)20-12-17-5-2-10-32(23(17)30-29-20)19-6-3-9-31(14-19)15-24(34)7-4-8-24/h11-13,19,33-34H,2-10,14-15H2,1H3
InChIKeyOWTPBGFNGMXYJX-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.31
Rot. Bonds4

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

2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 171826764) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID171826764
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc2c(nn1)N(C1CCCN(CC3(O)CCC3)C1)CCC2
InChIInChI=1S/C25H31F3N4O2/c1-16-11-18(25(26,27)28)13-21(33)22(16)20-12-17-5-2-10-32(23(17)30-29-20)19-6-3-9-31(14-19)15-24(34)7-4-8-24/h11-13,19,33-34H,2-10,14-15H2,1H3
InChIKeyOWTPBGFNGMXYJX-UHFFFAOYSA-N
XLogP4.31
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 171826764) is 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc2c(nn1)N(C1CCCN(CC3(O)CCC3)C1)CCC2.
What is the InChIKey of 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is OWTPBGFNGMXYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-16-11-18(25(26,27)28)13-21(33)22(16)20-12-17-5-2-10-32(23(17)30-29-20)19-6-3-9-31(14-19)15-24(34)7-4-8-24/h11-13,19,33-34H,2-10,14-15H2,1H3.
What are the key properties of 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 476.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171826764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).