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

C30H35FN6O4 — CID 58124216

IUPACN-[(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
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)CCC(N)=O
InChIInChI=1S/C30H35FN6O4/c1-30(2,3)27(29(41)36-17-20-14-21(36)16-35(20)25(39)13-12-24(32)38)33-28(40)26-22-6-4-5-7-23(22)37(34-26)15-18-8-10-19(31)11-9-18/h4-11,20-21,27H,12-17H2,1-3H3,(H2,32,38)(H,33,40)/t20-,21-,27-/m1/s1
InChIKeyUDMFUYZANAKPAL-LGVUCKNBSA-N
MW562.65 g/mol
LogP2.45
Rot. Bonds8

About 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

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 (PubChem CID 58124216) has the molecular formula C30H35FN6O4 and a molecular weight of 562.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58124216
Molecular FormulaC30H35FN6O4
Molecular Weight562.65 g/mol
Exact Mass562.27
IUPAC NameN-[(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
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)CCC(N)=O
InChIInChI=1S/C30H35FN6O4/c1-30(2,3)27(29(41)36-17-20-14-21(36)16-35(20)25(39)13-12-24(32)38)33-28(40)26-22-6-4-5-7-23(22)37(34-26)15-18-8-10-19(31)11-9-18/h4-11,20-21,27H,12-17H2,1-3H3,(H2,32,38)(H,33,40)/t20-,21-,27-/m1/s1
InChIKeyUDMFUYZANAKPAL-LGVUCKNBSA-N
XLogP2.45
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
(3H)granisetron
CID 3510
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
MDMB-Fubinaca
CID 119025665
App-butinaca
CID 154735174
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)CCC(N)=O.
What is the InChIKey of 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?
The InChIKey is UDMFUYZANAKPAL-LGVUCKNBSA-N. The full InChI is InChI=1S/C30H35FN6O4/c1-30(2,3)27(29(41)36-17-20-14-21(36)16-35(20)25(39)13-12-24(32)38)33-28(40)26-22-6-4-5-7-23(22)37(34-26)15-18-8-10-19(31)11-9-18/h4-11,20-21,27H,12-17H2,1-3H3,(H2,32,38)(H,33,40)/t20-,21-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.65 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58124216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).