(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol

C22H21ClFN7O2 — CID 118216788

IUPAC(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
SMILESOC[C@H](c1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)cnn12
InChIInChI=1S/C22H21ClFN7O2/c23-17-2-1-13(9-18(17)24)16(12-32)21-30-29-20-10-14(11-26-31(20)21)19-3-6-25-22(28-19)27-15-4-7-33-8-5-15/h1-3,6,9-11,15-16,32H,4-5,7-8,12H2,(H,25,27,28)/t16-/m1/s1
InChIKeyLFCXAUKDCLUQJK-MRXNPFEDSA-N
MW469.91 g/mol
LogP3.09
Rot. Bonds6

About (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol

(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol (PubChem CID 118216788) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
PubChem CID118216788
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
SMILESOC[C@H](c1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)cnn12
InChIInChI=1S/C22H21ClFN7O2/c23-17-2-1-13(9-18(17)24)16(12-32)21-30-29-20-10-14(11-26-31(20)21)19-3-6-25-22(28-19)27-15-4-7-33-8-5-15/h1-3,6,9-11,15-16,32H,4-5,7-8,12H2,(H,25,27,28)/t16-/m1/s1
InChIKeyLFCXAUKDCLUQJK-MRXNPFEDSA-N
XLogP3.09
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol?
The IUPAC name of (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol (CID 118216788) is (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol.
What is the SMILES notation for (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol?
The canonical SMILES for (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol is OC[C@H](c1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)cnn12.
What is the InChIKey of (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol?
The InChIKey is LFCXAUKDCLUQJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c23-17-2-1-13(9-18(17)24)16(12-32)21-30-29-20-10-14(11-26-31(20)21)19-3-6-25-22(28-19)27-15-4-7-33-8-5-15/h1-3,6,9-11,15-16,32H,4-5,7-8,12H2,(H,25,27,28)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol?
(2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol has a molecular weight of 469.91 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-fluorophenyl)-2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol is sourced from PubChem (CID 118216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).