[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

C25H27F3N4OS — CID 118591873

IUPAC[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
SMILESCc1cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
InChIInChI=1S/C25H27F3N4OS/c1-15-8-17-9-16(2-3-22(17)30-15)13-32-6-4-19(5-7-32)31-23-18(14-33)12-29-24-21(23)10-20(34-24)11-25(26,27)28/h2-3,8-10,12,19,30,33H,4-7,11,13-14H2,1H3,(H,29,31)
InChIKeyBMBMPXCAVKIDNF-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.76
Rot. Bonds6

About [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

[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 (PubChem CID 118591873) has the molecular formula C25H27F3N4OS and a molecular weight of 488.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118591873
Molecular FormulaC25H27F3N4OS
Molecular Weight488.58 g/mol
Exact Mass488.19
IUPAC Name[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
SMILESCc1cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
InChIInChI=1S/C25H27F3N4OS/c1-15-8-17-9-16(2-3-22(17)30-15)13-32-6-4-19(5-7-32)31-23-18(14-33)12-29-24-21(23)10-20(34-24)11-25(26,27)28/h2-3,8-10,12,19,30,33H,4-7,11,13-14H2,1H3,(H,29,31)
InChIKeyBMBMPXCAVKIDNF-UHFFFAOYSA-N
XLogP5.76
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-ol
CID 10158434
1-(1-benzothiophen-3-yl)-3-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-ol
CID 10159609
Pyridin-3-yl-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)anilino]methanol
CID 163664826
[3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indol-7-yl]methanol
CID 90453263
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-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 90455050
4-(hydroxymethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636644
5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 118591876
5-[[4-[[5-(2-cyclopentylethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 118888326
5-[[4-[[5-(3-cyclopentylpropoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 118888703

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.
What is the InChIKey of [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?
The InChIKey is BMBMPXCAVKIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4OS/c1-15-8-17-9-16(2-3-22(17)30-15)13-32-6-4-19(5-7-32)31-23-18(14-33)12-29-24-21(23)10-20(34-24)11-25(26,27)28/h2-3,8-10,12,19,30,33H,4-7,11,13-14H2,1H3,(H,29,31).
What are the key properties of [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?
[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 has a molecular weight of 488.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118591873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).