1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C22H30FN5O3 — CID 68893689

IUPAC1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCCCO
InChIInChI=1S/C22H30FN5O3/c1-22(2,3)19(21(31)25-11-7-13-29)26-20(30)18-16-9-8-15(23)14-17(16)28(27-18)12-6-4-5-10-24/h8-9,14,19,29H,4-7,11-13H2,1-3H3,(H,25,31)(H,26,30)/t19-/m1/s1
InChIKeyNIGXFRDTUAAURJ-LJQANCHMSA-N
MW431.51 g/mol
LogP2.51
Rot. Bonds10

About 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 68893689) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID68893689
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCCCO
InChIInChI=1S/C22H30FN5O3/c1-22(2,3)19(21(31)25-11-7-13-29)26-20(30)18-16-9-8-15(23)14-17(16)28(27-18)12-6-4-5-10-24/h8-9,14,19,29H,4-7,11-13H2,1-3H3,(H,25,31)(H,26,30)/t19-/m1/s1
InChIKeyNIGXFRDTUAAURJ-LJQANCHMSA-N
XLogP2.51
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(2S)-2-[[1-(4-cyanobutyl)-6-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 68895178
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893964
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
CID 143855922
1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 68894038
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124651
5-[[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 68897344
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559
1-(4-cyanobutyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68895704
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 143855504
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
CID 58124749

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 68893689) is 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2cc(F)ccc12)C(=O)NCCCO.
What is the InChIKey of 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is NIGXFRDTUAAURJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-22(2,3)19(21(31)25-11-7-13-29)26-20(30)18-16-9-8-15(23)14-17(16)28(27-18)12-6-4-5-10-24/h8-9,14,19,29H,4-7,11-13H2,1-3H3,(H,25,31)(H,26,30)/t19-/m1/s1.
What are the key properties of 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 68893689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).