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

C20H18F4N4O2 — CID 166456028

IUPAC3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C20H18F4N4O2/c21-15-6-10(20(22,23)24)7-16(30)17(15)18-13-4-5-25-9-14(13)19(28-27-18)26-11-2-1-3-12(29)8-11/h4-7,9,11-12,29-30H,1-3,8H2,(H,26,28)/t11-,12+/m1/s1
InChIKeyKBGWZGPHOUVUNV-NEPJUHHUSA-N
MW422.38 g/mol
LogP4.27
Rot. Bonds3

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

3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166456028) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166456028
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C20H18F4N4O2/c21-15-6-10(20(22,23)24)7-16(30)17(15)18-13-4-5-25-9-14(13)19(28-27-18)26-11-2-1-3-12(29)8-11/h4-7,9,11-12,29-30H,1-3,8H2,(H,26,28)/t11-,12+/m1/s1
InChIKeyKBGWZGPHOUVUNV-NEPJUHHUSA-N
XLogP4.27
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 166456028) is 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12.
What is the InChIKey of 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KBGWZGPHOUVUNV-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c21-15-6-10(20(22,23)24)7-16(30)17(15)18-13-4-5-25-9-14(13)19(28-27-18)26-11-2-1-3-12(29)8-11/h4-7,9,11-12,29-30H,1-3,8H2,(H,26,28)/t11-,12+/m1/s1.
What are the key properties of 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 422.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166456028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).