N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide

C20H25F4N5O3 — CID 70969599

IUPACN-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCC(F)(F)F)c2c(F)cccc12)C(=O)NCC(N)=O
InChIInChI=1S/C20H25F4N5O3/c1-19(2,3)16(18(32)26-10-13(25)30)27-17(31)14-11-6-4-7-12(21)15(11)29(28-14)9-5-8-20(22,23)24/h4,6-7,16H,5,8-10H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)
InChIKeyJLNKCOUEODTGRY-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.26
Rot. Bonds8

About N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide

N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide (PubChem CID 70969599) has the molecular formula C20H25F4N5O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
PubChem CID70969599
Molecular FormulaC20H25F4N5O3
Molecular Weight459.44 g/mol
Exact Mass459.19
IUPAC NameN-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCC(F)(F)F)c2c(F)cccc12)C(=O)NCC(N)=O
InChIInChI=1S/C20H25F4N5O3/c1-19(2,3)16(18(32)26-10-13(25)30)27-17(31)14-11-6-4-7-12(21)15(11)29(28-14)9-5-8-20(22,23)24/h4,6-7,16H,5,8-10H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)
InChIKeyJLNKCOUEODTGRY-UHFFFAOYSA-N
XLogP2.26
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 89148502
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893964
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
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
N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
CID 143855160
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969974
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 68894011
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
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide?
The IUPAC name of 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) is N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCC(F)(F)F)c2c(F)cccc12)C(=O)NCC(N)=O.
What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide?
The InChIKey is JLNKCOUEODTGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N5O3/c1-19(2,3)16(18(32)26-10-13(25)30)27-17(31)14-11-6-4-7-12(21)15(11)29(28-14)9-5-8-20(22,23)24/h4,6-7,16H,5,8-10H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31).
What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide?
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide is sourced from PubChem (CID 70969599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).