N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C26H31FN6O3 — CID 58124698

IUPACN-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCN(C(N)=O)CC1
InChIInChI=1S/C26H31FN6O3/c1-26(2,3)22(24(35)31-12-14-32(15-13-31)25(28)36)29-23(34)21-19-6-4-5-7-20(19)33(30-21)16-17-8-10-18(27)11-9-17/h4-11,22H,12-16H2,1-3H3,(H2,28,36)(H,29,34)/t22-/m1/s1
InChIKeyGILOBLCKZRNDED-JOCHJYFZSA-N
MW494.57 g/mol
LogP2.59
Rot. Bonds5

About N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124698) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124698
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC NameN-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCN(C(N)=O)CC1
InChIInChI=1S/C26H31FN6O3/c1-26(2,3)22(24(35)31-12-14-32(15-13-31)25(28)36)29-23(34)21-19-6-4-5-7-20(19)33(30-21)16-17-8-10-18(27)11-9-17/h4-11,22H,12-16H2,1-3H3,(H2,28,36)(H,29,34)/t22-/m1/s1
InChIKeyGILOBLCKZRNDED-JOCHJYFZSA-N
XLogP2.59
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513
N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124728
1-[(4-fluorophenyl)methyl]-N-[1-(3-fluoropyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969162
N-[1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969164
1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 143855746
N-[(2S)-1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124536
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124668
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124575
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
N-[(2S)-1-[(1R,4R)-5-(4-amino-4-oxobutanoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124216
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124211

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124698) is N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCN(C(N)=O)CC1.
What is the InChIKey of N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is GILOBLCKZRNDED-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-26(2,3)22(24(35)31-12-14-32(15-13-31)25(28)36)29-23(34)21-19-6-4-5-7-20(19)33(30-21)16-17-8-10-18(27)11-9-17/h4-11,22H,12-16H2,1-3H3,(H2,28,36)(H,29,34)/t22-/m1/s1.
What are the key properties of N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).