N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C20H22F3N5OS — CID 135137545

IUPACN-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(Cc3c(C(F)(F)F)c4ncccc4n3C)C2)s1
InChIInChI=1S/C20H22F3N5OS/c1-12(29)26-19-25-9-14(30-19)11-28-7-5-13(10-28)8-16-17(20(21,22)23)18-15(27(16)2)4-3-6-24-18/h3-4,6,9,13H,5,7-8,10-11H2,1-2H3,(H,25,26,29)
InChIKeyONVMSHGSDUMLAG-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.07
Rot. Bonds5

About N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 135137545) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID135137545
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC NameN-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(Cc3c(C(F)(F)F)c4ncccc4n3C)C2)s1
InChIInChI=1S/C20H22F3N5OS/c1-12(29)26-19-25-9-14(30-19)11-28-7-5-13(10-28)8-16-17(20(21,22)23)18-15(27(16)2)4-3-6-24-18/h3-4,6,9,13H,5,7-8,10-11H2,1-2H3,(H,25,26,29)
InChIKeyONVMSHGSDUMLAG-UHFFFAOYSA-N
XLogP4.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 135137545) is N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(Cc3c(C(F)(F)F)c4ncccc4n3C)C2)s1.
What is the InChIKey of N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is ONVMSHGSDUMLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-12(29)26-19-25-9-14(30-19)11-28-7-5-13(10-28)8-16-17(20(21,22)23)18-15(27(16)2)4-3-6-24-18/h3-4,6,9,13H,5,7-8,10-11H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 437.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[[1-methyl-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135137545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).