N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid

C20H27N5O5 — CID 166530938

IUPACN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
SMILESCC(C)CC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.CCC(=O)O
InChIInChI=1S/C17H21N5O3.C3H6O2/c1-11(2)7-15(24)21-16-13-3-4-14(22(13)20-10-19-16)17(9-18)6-5-12(8-23)25-17;1-2-3(4)5/h3-4,10-12,23H,5-8H2,1-2H3,(H,19,20,21,24);2H2,1H3,(H,4,5)
InChIKeySTZSUMGDWRJMTK-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.09
Rot. Bonds6

About N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid

N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid (PubChem CID 166530938) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid.

Molecular Properties

Compound NameN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
PubChem CID166530938
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC NameN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
SMILESCC(C)CC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.CCC(=O)O
InChIInChI=1S/C17H21N5O3.C3H6O2/c1-11(2)7-15(24)21-16-13-3-4-14(22(13)20-10-19-16)17(9-18)6-5-12(8-23)25-17;1-2-3(4)5/h3-4,10-12,23H,5-8H2,1-2H3,(H,19,20,21,24);2H2,1H3,(H,4,5)
InChIKeySTZSUMGDWRJMTK-UHFFFAOYSA-N
XLogP2.09
TPSA149.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid?
The IUPAC name of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid (CID 166530938) is N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid.
What is the SMILES notation for N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid?
The canonical SMILES for N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid is CC(C)CC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.CCC(=O)O.
What is the InChIKey of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid?
The InChIKey is STZSUMGDWRJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.C3H6O2/c1-11(2)7-15(24)21-16-13-3-4-14(22(13)20-10-19-16)17(9-18)6-5-12(8-23)25-17;1-2-3(4)5/h3-4,10-12,23H,5-8H2,1-2H3,(H,19,20,21,24);2H2,1H3,(H,4,5).
What are the key properties of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid?
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid has a molecular weight of 417.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid is sourced from PubChem (CID 166530938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).