1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine

C22H20F3N7S2 — CID 86288471

IUPAC1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine
SMILESFC(F)(F)Cn1cc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cn1
InChIInChI=1S/C22H20F3N7S2/c23-22(24,25)16-30-13-17(11-28-30)12-29(14-18-3-1-7-31(18)20-26-5-9-33-20)15-19-4-2-8-32(19)21-27-6-10-34-21/h1-11,13H,12,14-16H2
InChIKeyXBALPFYEQWAWBI-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.14
Rot. Bonds9

About 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine

1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine (PubChem CID 86288471) has the molecular formula C22H20F3N7S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine
PubChem CID86288471
Molecular FormulaC22H20F3N7S2
Molecular Weight503.58 g/mol
Exact Mass503.12
IUPAC Name1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine
SMILESFC(F)(F)Cn1cc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cn1
InChIInChI=1S/C22H20F3N7S2/c23-22(24,25)16-30-13-17(11-28-30)12-29(14-18-3-1-7-31(18)20-26-5-9-33-20)15-19-4-2-8-32(19)21-27-6-10-34-21/h1-11,13H,12,14-16H2
InChIKeyXBALPFYEQWAWBI-UHFFFAOYSA-N
XLogP5.14
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine (CID 86288471) is 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine is FC(F)(F)Cn1cc(CN(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cn1.
What is the InChIKey of 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine?
The InChIKey is XBALPFYEQWAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7S2/c23-22(24,25)16-30-13-17(11-28-30)12-29(14-18-3-1-7-31(18)20-26-5-9-33-20)15-19-4-2-8-32(19)21-27-6-10-34-21/h1-11,13H,12,14-16H2.
What are the key properties of 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine?
1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine has a molecular weight of 503.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 86288471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).