4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C69H72F9N15O10S3 — CID 158846782

About 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 158846782) has the molecular formula C69H72F9N15O10S3 and a molecular weight of 1538.61 g/mol. Its IUPAC name is 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 158846782
• Molecular Formula: C69H72F9N15O10S3
• Molecular Weight: 1538.61 g/mol
• Exact Mass: 1537.46
• IUPAC Name: 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C(F)(F)F)OCO4)nc3c(N)nccc32)CC1.C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C(F)(F)F)OCO4)nc3c(N)nccc32)CC1.Nc1nccc2c1nc(Sc1cc3c(cc1C(F)(F)F)OCO3)n2CCC1CCN(C=O)CC1
• InChI: InChI=1S/C24H26F3N5O4S.C23H24F3N5O3S.C22H22F3N5O3S/c1-13(33)22(34)31-7-3-14(4-8-31)5-9-32-16-2-6-29-21(28)20(16)30-23(32)37-19-11-18-17(35-12-36-18)10-15(19)24(25,26)27;1-13(32)30-7-3-14(4-8-30)5-9-31-16-2-6-28-21(27)20(16)29-22(31)35-19-11-18-17(33-12-34-18)10-15(19)23(24,25)26;23-22(24,25)14-9-16-17(33-12-32-16)10-18(14)34-21-28-19-15(1-5-27-20(19)26)30(21)8-4-13-2-6-29(11-31)7-3-13/h2,6,10-11,13-14,33H,3-5,7-9,12H2,1H3,(H2,28,29);2,6,10-11,14H,3-5,7-9,12H2,1H3,(H2,27,28);1,5,9-11,13H,2-4,6-8,12H2,(H2,26,27)/t13-;;/m0../s1
• InChIKey: IYXUVDZMRODZCV-GXKRWWSZSA-N
• XLogP: 12.65
• TPSA: 306.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.61
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 158846782) is 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C(F)(F)F)OCO4)nc3c(N)nccc32)CC1.C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C(F)(F)F)OCO4)nc3c(N)nccc32)CC1.Nc1nccc2c1nc(Sc1cc3c(cc1C(F)(F)F)OCO3)n2CCC1CCN(C=O)CC1.

What is the InChIKey of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is IYXUVDZMRODZCV-GXKRWWSZSA-N. The full InChI is InChI=1S/C24H26F3N5O4S.C23H24F3N5O3S.C22H22F3N5O3S/c1-13(33)22(34)31-7-3-14(4-8-31)5-9-32-16-2-6-29-21(28)20(16)30-23(32)37-19-11-18-17(35-12-36-18)10-15(19)24(25,26)27;1-13(32)30-7-3-14(4-8-30)5-9-31-16-2-6-28-21(27)20(16)29-22(31)35-19-11-18-17(33-12-34-18)10-15(19)23(24,25)26;23-22(24,25)14-9-16-17(33-12-32-16)10-18(14)34-21-28-19-15(1-5-27-20(19)26)30(21)8-4-13-2-6-29(11-31)7-3-13/h2,6,10-11,13-14,33H,3-5,7-9,12H2,1H3,(H2,28,29);2,6,10-11,14H,3-5,7-9,12H2,1H3,(H2,27,28);1,5,9-11,13H,2-4,6-8,12H2,(H2,26,27)/t13-;;/m0../s1.

What are the key properties of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 1538.61 g/mol, XLogP of 12.65, 17 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 158846782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).