N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide

C22H17F2N7O3 — CID 129234599

IUPACN-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCC(F)F)cn4)nn23)no1
InChIInChI=1S/C22H17F2N7O3/c1-12-8-17(30-34-12)20-28-27-19-15-4-2-3-5-16(15)22(29-31(19)20)33-11-14-7-6-13(9-25-14)21(32)26-10-18(23)24/h2-9,18H,10-11H2,1H3,(H,26,32)
InChIKeyFMSJXANCBIRVMG-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.21
Rot. Bonds7

About N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide

N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 129234599) has the molecular formula C22H17F2N7O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID129234599
Molecular FormulaC22H17F2N7O3
Molecular Weight465.42 g/mol
Exact Mass465.14
IUPAC NameN-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCC(F)F)cn4)nn23)no1
InChIInChI=1S/C22H17F2N7O3/c1-12-8-17(30-34-12)20-28-27-19-15-4-2-3-5-16(15)22(29-31(19)20)33-11-14-7-6-13(9-25-14)21(32)26-10-18(23)24/h2-9,18H,10-11H2,1H3,(H,26,32)
InChIKeyFMSJXANCBIRVMG-UHFFFAOYSA-N
XLogP3.21
TPSA120.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (CID 129234599) is N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NCC(F)F)cn4)nn23)no1.
What is the InChIKey of N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is FMSJXANCBIRVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O3/c1-12-8-17(30-34-12)20-28-27-19-15-4-2-3-5-16(15)22(29-31(19)20)33-11-14-7-6-13(9-25-14)21(32)26-10-18(23)24/h2-9,18H,10-11H2,1H3,(H,26,32).
What are the key properties of N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 465.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 129234599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).