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

C27H25F2N7O4 — CID 139493843

IUPACN-(4,4-difluorocyclohexyl)-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)CC5)cn4)nn23)no1
InChIInChI=1S/C27H25F2N7O4/c1-38-15-19-12-22(35-40-19)24-33-32-23-20-4-2-3-5-21(20)26(34-36(23)24)39-14-18-7-6-16(13-30-18)25(37)31-17-8-10-27(28,29)11-9-17/h2-7,12-13,17H,8-11,14-15H2,1H3,(H,31,37)
InChIKeyIFNPKDKIYDEHOR-UHFFFAOYSA-N
MW549.54 g/mol
LogP4.36
Rot. Bonds8

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

N-(4,4-difluorocyclohexyl)-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 139493843) has the molecular formula C27H25F2N7O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID139493843
Molecular FormulaC27H25F2N7O4
Molecular Weight549.54 g/mol
Exact Mass549.19
IUPAC NameN-(4,4-difluorocyclohexyl)-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)CC5)cn4)nn23)no1
InChIInChI=1S/C27H25F2N7O4/c1-38-15-19-12-22(35-40-19)24-33-32-23-20-4-2-3-5-21(20)26(34-36(23)24)39-14-18-7-6-16(13-30-18)25(37)31-17-8-10-27(28,29)11-9-17/h2-7,12-13,17H,8-11,14-15H2,1H3,(H,31,37)
InChIKeyIFNPKDKIYDEHOR-UHFFFAOYSA-N
XLogP4.36
TPSA129.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (CID 139493843) is N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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)CC5)cn4)nn23)no1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-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 IFNPKDKIYDEHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O4/c1-38-15-19-12-22(35-40-19)24-33-32-23-20-4-2-3-5-21(20)26(34-36(23)24)39-14-18-7-6-16(13-30-18)25(37)31-17-8-10-27(28,29)11-9-17/h2-7,12-13,17H,8-11,14-15H2,1H3,(H,31,37).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
N-(4,4-difluorocyclohexyl)-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 549.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-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 139493843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).