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

C24H33N5O5 — CID 166531404

IUPACN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
SMILESCCCC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.O=C(O)CC1CCCCC1
InChIInChI=1S/C16H19N5O3.C8H14O2/c1-2-3-14(23)20-15-12-4-5-13(21(12)19-10-18-15)16(9-17)7-6-11(8-22)24-16;9-8(10)6-7-4-2-1-3-5-7/h4-5,10-11,22H,2-3,6-8H2,1H3,(H,18,19,20,23);7H,1-6H2,(H,9,10)
InChIKeyNIYKSMQJXBORHH-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.40
Rot. Bonds7

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

N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid (PubChem CID 166531404) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 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]butanamide;2-cyclohexylacetic acid.

Molecular Properties

Compound NameN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
PubChem CID166531404
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC NameN-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
SMILESCCCC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.O=C(O)CC1CCCCC1
InChIInChI=1S/C16H19N5O3.C8H14O2/c1-2-3-14(23)20-15-12-4-5-13(21(12)19-10-18-15)16(9-17)7-6-11(8-22)24-16;9-8(10)6-7-4-2-1-3-5-7/h4-5,10-11,22H,2-3,6-8H2,1H3,(H,18,19,20,23);7H,1-6H2,(H,9,10)
InChIKeyNIYKSMQJXBORHH-UHFFFAOYSA-N
XLogP3.40
TPSA149.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056942
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170056085
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056075
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
CID 170056350
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
CID 166531586

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]butanamide;2-cyclohexylacetic acid?
The IUPAC name of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid (CID 166531404) is N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic 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]butanamide;2-cyclohexylacetic acid?
The canonical SMILES for N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid is CCCC(=O)Nc1ncnn2c(C3(C#N)CCC(CO)O3)ccc12.O=C(O)CC1CCCCC1.
What is the InChIKey of N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid?
The InChIKey is NIYKSMQJXBORHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.C8H14O2/c1-2-3-14(23)20-15-12-4-5-13(21(12)19-10-18-15)16(9-17)7-6-11(8-22)24-16;9-8(10)6-7-4-2-1-3-5-7/h4-5,10-11,22H,2-3,6-8H2,1H3,(H,18,19,20,23);7H,1-6H2,(H,9,10).
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]butanamide;2-cyclohexylacetic acid?
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid has a molecular weight of 471.56 g/mol, XLogP of 3.40, 7 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]butanamide;2-cyclohexylacetic acid is sourced from PubChem (CID 166531404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).