N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide

C24H24FN5OS — CID 134128249

IUPACN-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)nc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H24FN5OS/c1-15-8-22(23(31)28-12-17-6-7-20(10-26)27-11-17)16(2)30(15)13-21-14-32-24(29-21)18-4-3-5-19(25)9-18/h3-9,11,14H,10,12-13,26H2,1-2H3,(H,28,31)
InChIKeyLNJDJWSMFMSGEH-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.20
Rot. Bonds7

About N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide

N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 134128249) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID134128249
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)nc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H24FN5OS/c1-15-8-22(23(31)28-12-17-6-7-20(10-26)27-11-17)16(2)30(15)13-21-14-32-24(29-21)18-4-3-5-19(25)9-18/h3-9,11,14H,10,12-13,26H2,1-2H3,(H,28,31)
InChIKeyLNJDJWSMFMSGEH-UHFFFAOYSA-N
XLogP4.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 134128249) is N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)nc2)c(C)n1Cc1csc(-c2cccc(F)c2)n1.
What is the InChIKey of N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is LNJDJWSMFMSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-15-8-22(23(31)28-12-17-6-7-20(10-26)27-11-17)16(2)30(15)13-21-14-32-24(29-21)18-4-3-5-19(25)9-18/h3-9,11,14H,10,12-13,26H2,1-2H3,(H,28,31).
What are the key properties of N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 134128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).