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

C29H27N9O5 — CID 129234613

IUPACN-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCn1cc(NC(=O)c2ccc(COc3nn4c(-c5cc(COC6CCCCO6)on5)nnc4c4ccccc34)nc2)cn1
InChIInChI=1S/C29H27N9O5/c1-37-15-20(14-31-37)32-28(39)18-9-10-19(30-13-18)16-42-29-23-7-3-2-6-22(23)26-33-34-27(38(26)35-29)24-12-21(43-36-24)17-41-25-8-4-5-11-40-25/h2-3,6-7,9-10,12-15,25H,4-5,8,11,16-17H2,1H3,(H,32,39)
InChIKeyWSARFAIKYFMNRT-UHFFFAOYSA-N
MW581.59 g/mol
LogP3.94
Rot. Bonds9

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

N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 129234613) has the molecular formula C29H27N9O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID129234613
Molecular FormulaC29H27N9O5
Molecular Weight581.59 g/mol
Exact Mass581.21
IUPAC NameN-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide
SMILESCn1cc(NC(=O)c2ccc(COc3nn4c(-c5cc(COC6CCCCO6)on5)nnc4c4ccccc34)nc2)cn1
InChIInChI=1S/C29H27N9O5/c1-37-15-20(14-31-37)32-28(39)18-9-10-19(30-13-18)16-42-29-23-7-3-2-6-22(23)26-33-34-27(38(26)35-29)24-12-21(43-36-24)17-41-25-8-4-5-11-40-25/h2-3,6-7,9-10,12-15,25H,4-5,8,11,16-17H2,1H3,(H,32,39)
InChIKeyWSARFAIKYFMNRT-UHFFFAOYSA-N
XLogP3.94
TPSA156.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-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-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide (CID 129234613) is N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-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-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is Cn1cc(NC(=O)c2ccc(COc3nn4c(-c5cc(COC6CCCCO6)on5)nnc4c4ccccc34)nc2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is WSARFAIKYFMNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O5/c1-37-15-20(14-31-37)32-28(39)18-9-10-19(30-13-18)16-42-29-23-7-3-2-6-22(23)26-33-34-27(38(26)35-29)24-12-21(43-36-24)17-41-25-8-4-5-11-40-25/h2-3,6-7,9-10,12-15,25H,4-5,8,11,16-17H2,1H3,(H,32,39).
What are the key properties of N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide?
N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 581.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 129234613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).