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

C21H19ClF2N4O2 — CID 171829531

IUPAC5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC(=CC(F)F)[C@H]2O)c2cnccc12
InChIInChI=1S/C21H19ClF2N4O2/c22-12-4-5-14(17(29)9-12)19-13-6-7-25-10-15(13)21(28-27-19)26-16-3-1-2-11(20(16)30)8-18(23)24/h4-10,16,18,20,29-30H,1-3H2,(H,26,28)/t16-,20-/m1/s1
InChIKeyQZFBIJKZVOLCNQ-OXQOHEQNSA-N
MW432.86 g/mol
LogP4.57
Rot. Bonds4

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

5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 171829531) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID171829531
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC(=CC(F)F)[C@H]2O)c2cnccc12
InChIInChI=1S/C21H19ClF2N4O2/c22-12-4-5-14(17(29)9-12)19-13-6-7-25-10-15(13)21(28-27-19)26-16-3-1-2-11(20(16)30)8-18(23)24/h4-10,16,18,20,29-30H,1-3H2,(H,26,28)/t16-,20-/m1/s1
InChIKeyQZFBIJKZVOLCNQ-OXQOHEQNSA-N
XLogP4.57
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 171829531) is 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC(=CC(F)F)[C@H]2O)c2cnccc12.
What is the InChIKey of 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is QZFBIJKZVOLCNQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c22-12-4-5-14(17(29)9-12)19-13-6-7-25-10-15(13)21(28-27-19)26-16-3-1-2-11(20(16)30)8-18(23)24/h4-10,16,18,20,29-30H,1-3H2,(H,26,28)/t16-,20-/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 432.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 171829531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).