tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate

C24H26FN3O3 — CID 170700026

IUPACtert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate
SMILESCc1cc(N)ccc1-c1c(C)[nH]c(C(N)=O)c1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H26FN3O3/c1-12-10-15(26)7-9-16(12)19-13(2)28-21(22(27)29)20(19)14-6-8-17(18(25)11-14)23(30)31-24(3,4)5/h6-11,28H,26H2,1-5H3,(H2,27,29)
InChIKeyPUBMPBHWTWCYLM-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate

tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate (PubChem CID 170700026) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate
PubChem CID170700026
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate
SMILESCc1cc(N)ccc1-c1c(C)[nH]c(C(N)=O)c1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H26FN3O3/c1-12-10-15(26)7-9-16(12)19-13(2)28-21(22(27)29)20(19)14-6-8-17(18(25)11-14)23(30)31-24(3,4)5/h6-11,28H,26H2,1-5H3,(H2,27,29)
InChIKeyPUBMPBHWTWCYLM-UHFFFAOYSA-N
XLogP4.74
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate (CID 170700026) is tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate is Cc1cc(N)ccc1-c1c(C)[nH]c(C(N)=O)c1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate?
The InChIKey is PUBMPBHWTWCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-12-10-15(26)7-9-16(12)19-13(2)28-21(22(27)29)20(19)14-6-8-17(18(25)11-14)23(30)31-24(3,4)5/h6-11,28H,26H2,1-5H3,(H2,27,29).
What are the key properties of tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate?
tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate has a molecular weight of 423.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-amino-2-methylphenyl)-2-carbamoyl-5-methyl-1H-pyrrol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 170700026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).