N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide

C20H26N4O2 — CID 169175694

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
SMILESC#CCCCn1nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H26N4O2/c1-6-7-10-13-24-15-12-9-8-11-14(15)16(23-24)18(25)22-17(19(26)21-5)20(2,3)4/h1,8-9,11-12,17H,7,10,13H2,2-5H3,(H,21,26)(H,22,25)/t17-/m1/s1
InChIKeyFKYGPOSWAICLDS-QGZVFWFLSA-N
MW354.45 g/mol
LogP2.34
Rot. Bonds6

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide (PubChem CID 169175694) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
PubChem CID169175694
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
SMILESC#CCCCn1nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H26N4O2/c1-6-7-10-13-24-15-12-9-8-11-14(15)16(23-24)18(25)22-17(19(26)21-5)20(2,3)4/h1,8-9,11-12,17H,7,10,13H2,2-5H3,(H,21,26)(H,22,25)/t17-/m1/s1
InChIKeyFKYGPOSWAICLDS-QGZVFWFLSA-N
XLogP2.34
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
1-(3-aminopropyl)-N-[(2S)-1-(1,3-dihydroxypropan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969944
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969741
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
CID 165361556
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-trimethylsilylpropyl)indazole-3-carboxamide
CID 172871875
1-(3-aminopropyl)-N-[1-(cyclobutylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969536
1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969581
1-(4-cyanobutyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68895704
5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 68897344
(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 162432617
(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid
CID 166451397

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide (CID 169175694) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide is C#CCCCn1nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide?
The InChIKey is FKYGPOSWAICLDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-6-7-10-13-24-15-12-9-8-11-14(15)16(23-24)18(25)22-17(19(26)21-5)20(2,3)4/h1,8-9,11-12,17H,7,10,13H2,2-5H3,(H,21,26)(H,22,25)/t17-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide is sourced from PubChem (CID 169175694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).