5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

C23H27FN8O4 — CID 68895178

IUPAC5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCc1nnc(C(N)=O)o1
InChIInChI=1S/C23H27FN8O4/c1-23(2,3)18(21(35)27-12-16-29-30-22(36-16)19(26)33)28-20(34)17-14-8-7-13(24)11-15(14)32(31-17)10-6-4-5-9-25/h7-8,11,18H,4-6,10,12H2,1-3H3,(H2,26,33)(H,27,35)(H,28,34)/t18-/m1/s1
InChIKeyLAQKSDNMKSNWTI-GOSISDBHSA-N
MW498.52 g/mol
LogP1.81
Rot. Bonds10

About 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68895178) has the molecular formula C23H27FN8O4 and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID68895178
Molecular FormulaC23H27FN8O4
Molecular Weight498.52 g/mol
Exact Mass498.21
IUPAC Name5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCc1nnc(C(N)=O)o1
InChIInChI=1S/C23H27FN8O4/c1-23(2,3)18(21(35)27-12-16-29-30-22(36-16)19(26)33)28-20(34)17-14-8-7-13(24)11-15(14)32(31-17)10-6-4-5-9-25/h7-8,11,18H,4-6,10,12H2,1-3H3,(H2,26,33)(H,27,35)(H,28,34)/t18-/m1/s1
InChIKeyLAQKSDNMKSNWTI-GOSISDBHSA-N
XLogP1.81
TPSA181.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (CID 68895178) is 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCc1nnc(C(N)=O)o1.
What is the InChIKey of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is LAQKSDNMKSNWTI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27FN8O4/c1-23(2,3)18(21(35)27-12-16-29-30-22(36-16)19(26)33)28-20(34)17-14-8-7-13(24)11-15(14)32(31-17)10-6-4-5-9-25/h7-8,11,18H,4-6,10,12H2,1-3H3,(H2,26,33)(H,27,35)(H,28,34)/t18-/m1/s1.
What are the key properties of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?
5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68895178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).