N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

C25H26FN5O3 — CID 55432255

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H26FN5O3/c1-16-17(2)30(14-19-8-10-21(26)11-9-19)25(23(16)13-27)28-24(32)15-29(4)18(3)20-6-5-7-22(12-20)31(33)34/h5-12,18H,14-15H2,1-4H3,(H,28,32)
InChIKeySSBXGTPFXZVCSF-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.70
Rot. Bonds8

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 55432255) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID55432255
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H26FN5O3/c1-16-17(2)30(14-19-8-10-21(26)11-9-19)25(23(16)13-27)28-24(32)15-29(4)18(3)20-6-5-7-22(12-20)31(33)34/h5-12,18H,14-15H2,1-4H3,(H,28,32)
InChIKeySSBXGTPFXZVCSF-UHFFFAOYSA-N
XLogP4.70
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 26299435
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 24520895
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 55500349
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
CID 55491881
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 46647005
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542609

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (CID 55432255) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)C(C)c2cccc([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is SSBXGTPFXZVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-16-17(2)30(14-19-8-10-21(26)11-9-19)25(23(16)13-27)28-24(32)15-29(4)18(3)20-6-5-7-22(12-20)31(33)34/h5-12,18H,14-15H2,1-4H3,(H,28,32).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 463.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 55432255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).