2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

C20H19F3N4O2 — CID 166456070

IUPAC2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2ncccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)11-6-7-14(16(29)9-11)17-15-5-2-8-24-18(15)19(27-26-17)25-12-3-1-4-13(28)10-12/h2,5-9,12-13,28-29H,1,3-4,10H2,(H,25,27)/t12-,13+/m1/s1
InChIKeyQQORDPLGMROVSU-OLZOCXBDSA-N
MW404.39 g/mol
LogP4.13
Rot. Bonds3

About 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 166456070) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID166456070
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2ncccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)11-6-7-14(16(29)9-11)17-15-5-2-8-24-18(15)19(27-26-17)25-12-3-1-4-13(28)10-12/h2,5-9,12-13,28-29H,1,3-4,10H2,(H,25,27)/t12-,13+/m1/s1
InChIKeyQQORDPLGMROVSU-OLZOCXBDSA-N
XLogP4.13
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

US11208399, Example 46
CID 155284711
US11970463, Example 45
CID 166456028
US11970463, Example 83
CID 166456035
US11970463, Example 55
CID 166456066
US11970463, Example 56
CID 166456085
US11970463, Example 79
CID 166456129
US11970463, Example 82
CID 166456137
US11970463, Example 88
CID 166456146
US11970463, Example 41
CID 166456151
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 166518667
2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
CID 166518684
NLRP3 inflammasome inhibitor
CID 167292648

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (CID 166456070) is 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2ncccc12.
What is the InChIKey of 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is QQORDPLGMROVSU-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)11-6-7-14(16(29)9-11)17-15-5-2-8-24-18(15)19(27-26-17)25-12-3-1-4-13(28)10-12/h2,5-9,12-13,28-29H,1,3-4,10H2,(H,25,27)/t12-,13+/m1/s1.
What are the key properties of 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 404.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166456070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).