1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C21H28FN5O3 — CID 68893964

IUPAC1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C21H28FN5O3/c1-21(2,3)18(20(30)24-11-13-28)25-19(29)16-14-8-7-9-15(22)17(14)27(26-16)12-6-4-5-10-23/h7-9,18,28H,4-6,11-13H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyWUMDIAZCVHEPKP-GOSISDBHSA-N
MW417.49 g/mol
LogP2.12
Rot. Bonds9

About 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 68893964) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID68893964
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Name1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C21H28FN5O3/c1-21(2,3)18(20(30)24-11-13-28)25-19(29)16-14-8-7-9-15(22)17(14)27(26-16)12-6-4-5-10-23/h7-9,18,28H,4-6,11-13H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyWUMDIAZCVHEPKP-GOSISDBHSA-N
XLogP2.12
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.12
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

1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 68894038
5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 143855504
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 70969573
N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
CID 143855160
1-(4-cyanobutyl)-6-fluoro-N-[(2S)-1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893689
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
CID 70969599
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
CID 143855587
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68896042
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
1-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969556
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124510
1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969974

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 68893964) is 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NCCO.
What is the InChIKey of 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is WUMDIAZCVHEPKP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-21(2,3)18(20(30)24-11-13-28)25-19(29)16-14-8-7-9-15(22)17(14)27(26-16)12-6-4-5-10-23/h7-9,18,28H,4-6,11-13H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1.
What are the key properties of 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 68893964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).