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

C19H19FN4O2 — CID 167292883

IUPAC3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cccc(F)c1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2cnccc12
InChIInChI=1S/C19H19FN4O2/c20-13-4-3-7-16(26)17(13)18-11-8-9-21-10-12(11)19(24-23-18)22-14-5-1-2-6-15(14)25/h3-4,7-10,14-15,25-26H,1-2,5-6H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyKNLBIDQEOADOEM-HUUCEWRRSA-N
MW354.39 g/mol
LogP3.25
Rot. Bonds3

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

3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 167292883) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID167292883
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cccc(F)c1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2cnccc12
InChIInChI=1S/C19H19FN4O2/c20-13-4-3-7-16(26)17(13)18-11-8-9-21-10-12(11)19(24-23-18)22-14-5-1-2-6-15(14)25/h3-4,7-10,14-15,25-26H,1-2,5-6H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyKNLBIDQEOADOEM-HUUCEWRRSA-N
XLogP3.25
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.25
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,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 167292883) is 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cccc(F)c1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2cnccc12.
What is the InChIKey of 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is KNLBIDQEOADOEM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H19FN4O2/c20-13-4-3-7-16(26)17(13)18-11-8-9-21-10-12(11)19(24-23-18)22-14-5-1-2-6-15(14)25/h3-4,7-10,14-15,25-26H,1-2,5-6H2,(H,22,24)/t14-,15-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
3-fluoro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 354.39 g/mol, XLogP of 3.25, 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,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 167292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).