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

C26H23F2N7O4 — CID 139493844

IUPACN-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC5CCC(F)(F)C5)cn4)nn23)no1
InChIInChI=1S/C26H23F2N7O4/c1-37-14-18-10-21(34-39-18)23-32-31-22-19-4-2-3-5-20(19)25(33-35(22)23)38-13-17-7-6-15(12-29-17)24(36)30-16-8-9-26(27,28)11-16/h2-7,10,12,16H,8-9,11,13-14H2,1H3,(H,30,36)
InChIKeyNFHBJYNVNVXQFE-UHFFFAOYSA-N
MW535.51 g/mol
LogP3.97
Rot. Bonds8

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

N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 139493844) has the molecular formula C26H23F2N7O4 and a molecular weight of 535.51 g/mol. Its IUPAC name is N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID139493844
Molecular FormulaC26H23F2N7O4
Molecular Weight535.51 g/mol
Exact Mass535.18
IUPAC NameN-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC5CCC(F)(F)C5)cn4)nn23)no1
InChIInChI=1S/C26H23F2N7O4/c1-37-14-18-10-21(34-39-18)23-32-31-22-19-4-2-3-5-20(19)25(33-35(22)23)38-13-17-7-6-15(12-29-17)24(36)30-16-8-9-26(27,28)11-16/h2-7,10,12,16H,8-9,11,13-14H2,1H3,(H,30,36)
InChIKeyNFHBJYNVNVXQFE-UHFFFAOYSA-N
XLogP3.97
TPSA129.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (CID 139493844) is N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-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-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is COCc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C(=O)NC5CCC(F)(F)C5)cn4)nn23)no1.
What is the InChIKey of N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is NFHBJYNVNVXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4/c1-37-14-18-10-21(34-39-18)23-32-31-22-19-4-2-3-5-20(19)25(33-35(22)23)38-13-17-7-6-15(12-29-17)24(36)30-16-8-9-26(27,28)11-16/h2-7,10,12,16H,8-9,11,13-14H2,1H3,(H,30,36).
What are the key properties of N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 535.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclopentyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 139493844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).