5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C26H25F3N4OS — CID 159067845

IUPAC5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
SMILESN#CC1=Cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
InChIInChI=1S/C26H25F3N4OS/c27-26(28,29)11-22-10-23-24(20(15-34)13-31-25(23)35-22)32-21-3-5-33(6-4-21)14-16-1-2-18-8-17(12-30)9-19(18)7-16/h1-2,7,9-10,13,21,34H,3-6,8,11,14-15H2,(H,31,32)
InChIKeyNTYYRUTUGNAAMF-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.43
Rot. Bonds6

About 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 159067845) has the molecular formula C26H25F3N4OS and a molecular weight of 498.57 g/mol. Its IUPAC name is 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
PubChem CID159067845
Molecular FormulaC26H25F3N4OS
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
SMILESN#CC1=Cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1
InChIInChI=1S/C26H25F3N4OS/c27-26(28,29)11-22-10-23-24(20(15-34)13-31-25(23)35-22)32-21-3-5-33(6-4-21)14-16-1-2-18-8-17(12-30)9-19(18)7-16/h1-2,7,9-10,13,21,34H,3-6,8,11,14-15H2,(H,31,32)
InChIKeyNTYYRUTUGNAAMF-UHFFFAOYSA-N
XLogP5.43
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile with MolForge

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Related Compounds

Tert-butyl 4-(2-(2,2,2-trifluoroethyl)-5-(hydroxymethyl)thieno[2,3-b]pyridin-4-ylamino)piperidine-1-carboxylate
CID 90404321
5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 90453283
5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 90453301
[4-[(1-Benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
CID 90453308
[4-[[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
CID 118591873
4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide
CID 138543476
5-(4-Methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
CID 143416702
5-[[4-[[5-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 147126486
5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 159562197
5-[[4-[[5-(cyclopentylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 161986092
3-[4-(4-Aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile
CID 178053333
5-(cyclopentylmethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 160489194

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The IUPAC name of 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 159067845) is 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.
What is the SMILES notation for 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The canonical SMILES for 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is N#CC1=Cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1.
What is the InChIKey of 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The InChIKey is NTYYRUTUGNAAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4OS/c27-26(28,29)11-22-10-23-24(20(15-34)13-31-25(23)35-22)32-21-3-5-33(6-4-21)14-16-1-2-18-8-17(12-30)9-19(18)7-16/h1-2,7,9-10,13,21,34H,3-6,8,11,14-15H2,(H,31,32).
What are the key properties of 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 498.57 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 159067845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).