N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C25H28FN5O3 — CID 70795496

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NC1CCC(=O)N1
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)22(24(34)28-19-12-13-20(32)27-19)29-23(33)21-17-6-4-5-7-18(17)31(30-21)14-15-8-10-16(26)11-9-15/h4-11,19,22H,12-14H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)/t19?,22-/m1/s1
InChIKeyMUXKSXSVZBHSDG-AVKWCDSFSA-N
MW465.53 g/mol
LogP2.72
Rot. Bonds6

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 70795496) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID70795496
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NC1CCC(=O)N1
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)22(24(34)28-19-12-13-20(32)27-19)29-23(33)21-17-6-4-5-7-18(17)31(30-21)14-15-8-10-16(26)11-9-15/h4-11,19,22H,12-14H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)/t19?,22-/m1/s1
InChIKeyMUXKSXSVZBHSDG-AVKWCDSFSA-N
XLogP2.72
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-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
(3H)granisetron
CID 3510
Adb-butinaca
CID 155907792
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
MDMB-Fubinaca
CID 119025665
AB-Pinaca
CID 71301472
Granisetron
CID 86287410
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
1-(4-cyanobutyl)-N-(2-phenylpropan-2-yl)-1H-indazole-3-carboxamide
CID 117650402

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 70795496) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NC1CCC(=O)N1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is MUXKSXSVZBHSDG-AVKWCDSFSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-25(2,3)22(24(34)28-19-12-13-20(32)27-19)29-23(33)21-17-6-4-5-7-18(17)31(30-21)14-15-8-10-16(26)11-9-15/h4-11,19,22H,12-14H2,1-3H3,(H,27,32)(H,28,34)(H,29,33)/t19?,22-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(5-oxopyrrolidin-2-yl)amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 70795496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).