2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

C20H19F3N4O3 — CID 167292695

IUPAC2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)30-13-4-5-15(17(29)9-13)18-14-6-7-24-10-16(14)19(27-26-18)25-11-2-1-3-12(28)8-11/h4-7,9-12,28-29H,1-3,8H2,(H,25,27)/t11-,12+/m1/s1
InChIKeyIPJLQBKOPGEVRJ-NEPJUHHUSA-N
MW420.39 g/mol
LogP4.01
Rot. Bonds4

About 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (PubChem CID 167292695) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
PubChem CID167292695
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)30-13-4-5-15(17(29)9-13)18-14-6-7-24-10-16(14)19(27-26-18)25-11-2-1-3-12(28)8-11/h4-7,9-12,28-29H,1-3,8H2,(H,25,27)/t11-,12+/m1/s1
InChIKeyIPJLQBKOPGEVRJ-NEPJUHHUSA-N
XLogP4.01
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (CID 167292695) is 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is Oc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12.
What is the InChIKey of 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is IPJLQBKOPGEVRJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c21-20(22,23)30-13-4-5-15(17(29)9-13)18-14-6-7-24-10-16(14)19(27-26-18)25-11-2-1-3-12(28)8-11/h4-7,9-12,28-29H,1-3,8H2,(H,25,27)/t11-,12+/m1/s1.
What are the key properties of 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 420.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 167292695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).