N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide

C25H25FN4OS — CID 90280151

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C25H25FN4OS/c1-16-10-23(24(31)28-13-19-8-6-18(12-27)7-9-19)17(2)30(16)14-22-15-32-25(29-22)20-4-3-5-21(26)11-20/h3-11,15H,12-14,27H2,1-2H3,(H,28,31)
InChIKeyRGTMXBFSDAULGX-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.80
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 90280151) has the molecular formula C25H25FN4OS and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID90280151
Molecular FormulaC25H25FN4OS
Molecular Weight448.57 g/mol
Exact Mass448.17
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C25H25FN4OS/c1-16-10-23(24(31)28-13-19-8-6-18(12-27)7-9-19)17(2)30(16)14-22-15-32-25(29-22)20-4-3-5-21(26)11-20/h3-11,15H,12-14,27H2,1-2H3,(H,28,31)
InChIKeyRGTMXBFSDAULGX-UHFFFAOYSA-N
XLogP4.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 90280151) is N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is RGTMXBFSDAULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4OS/c1-16-10-23(24(31)28-13-19-8-6-18(12-27)7-9-19)17(2)30(16)14-22-15-32-25(29-22)20-4-3-5-21(26)11-20/h3-11,15H,12-14,27H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 90280151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).