ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

C27H35F5N4O2S — CID 170734284

About ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (PubChem CID 170734284) has the molecular formula C27H35F5N4O2S and a molecular weight of 574.66 g/mol. Its IUPAC name is ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

Molecular Properties

• Compound Name: ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• PubChem CID: 170734284
• Molecular Formula: C27H35F5N4O2S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.24
• IUPAC Name: ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• SMILES: CC.COC1CCCC(c2nc3nccc(C4CCN(C(=O)c5ccc(S(F)(F)(F)(F)F)cc5)CC4)c3[nH]2)C1
• InChI: InChI=1S/C25H29F5N4O2S.C2H6/c1-36-19-4-2-3-18(15-19)23-32-22-21(9-12-31-24(22)33-23)16-10-13-34(14-11-16)25(35)17-5-7-20(8-6-17)37(26,27,28,29)30;1-2/h5-9,12,16,18-19H,2-4,10-11,13-15H2,1H3,(H,31,32,33);1-2H3
• InChIKey: SCDBUPZMYIISCI-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The IUPAC name of ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (CID 170734284) is ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

What is the SMILES notation for ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The canonical SMILES for ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is CC.COC1CCCC(c2nc3nccc(C4CCN(C(=O)c5ccc(S(F)(F)(F)(F)F)cc5)CC4)c3[nH]2)C1.

What is the InChIKey of ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The InChIKey is SCDBUPZMYIISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N4O2S.C2H6/c1-36-19-4-2-3-18(15-19)23-32-22-21(9-12-31-24(22)33-23)16-10-13-34(14-11-16)25(35)17-5-7-20(8-6-17)37(26,27,28,29)30;1-2/h5-9,12,16,18-19H,2-4,10-11,13-15H2,1H3,(H,31,32,33);1-2H3.

What are the key properties of ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone has a molecular weight of 574.66 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is sourced from PubChem (CID 170734284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).