7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C25H21N5O5 — CID 165498818

IUPAC7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESO=C(NCC#CC(=O)N1Cc2nncn2CC1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N5O5/c31-23(30-13-22-28-27-15-29(22)12-21(30)24(32)33)10-5-11-26-25(34)35-14-20-18-8-3-1-6-16(18)17-7-2-4-9-19(17)20/h1-4,6-9,15,20-21H,11-14H2,(H,26,34)(H,32,33)
InChIKeyKREABLJLPOOFPL-UHFFFAOYSA-N
MW471.47 g/mol
LogP1.62
Rot. Bonds4

About 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 165498818) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID165498818
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESO=C(NCC#CC(=O)N1Cc2nncn2CC1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N5O5/c31-23(30-13-22-28-27-15-29(22)12-21(30)24(32)33)10-5-11-26-25(34)35-14-20-18-8-3-1-6-16(18)17-7-2-4-9-19(17)20/h1-4,6-9,15,20-21H,11-14H2,(H,26,34)(H,32,33)
InChIKeyKREABLJLPOOFPL-UHFFFAOYSA-N
XLogP1.62
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191794
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid
CID 165447161
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 21303828
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165460791
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140

Frequently Asked Questions

What is the IUPAC name of 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 165498818) is 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is O=C(NCC#CC(=O)N1Cc2nncn2CC1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is KREABLJLPOOFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c31-23(30-13-22-28-27-15-29(22)12-21(30)24(32)33)10-5-11-26-25(34)35-14-20-18-8-3-1-6-16(18)17-7-2-4-9-19(17)20/h1-4,6-9,15,20-21H,11-14H2,(H,26,34)(H,32,33).
What are the key properties of 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 471.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 165498818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).