3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C29H27ClF2N8O4 — CID 167003066

About 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167003066) has the molecular formula C29H27ClF2N8O4 and a molecular weight of 625.04 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167003066
• Molecular Formula: C29H27ClF2N8O4
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.18
• IUPAC Name: 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2cc3nc(CN4CCC(Oc5nc(Cc6ccc(Cl)cc6F)ncc5F)CC4)n(C[C@@H]4CCO4)c3cn2)no1
• InChI: InChI=1S/C29H27ClF2N8O4/c30-17-2-1-16(20(31)10-17)9-25-34-12-21(32)28(36-25)43-18-3-6-39(7-4-18)15-26-35-22-11-23(27-37-29(41)44-38-27)33-13-24(22)40(26)14-19-5-8-42-19/h1-2,10-13,18-19H,3-9,14-15H2,(H,37,38,41)/t19-/m0/s1
• InChIKey: KCMKCPLPHJQADM-IBGZPJMESA-N
• XLogP: 3.92
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 167003066) is 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cc3nc(CN4CCC(Oc5nc(Cc6ccc(Cl)cc6F)ncc5F)CC4)n(C[C@@H]4CCO4)c3cn2)no1.

What is the InChIKey of 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is KCMKCPLPHJQADM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27ClF2N8O4/c30-17-2-1-16(20(31)10-17)9-25-34-12-21(32)28(36-25)43-18-3-6-39(7-4-18)15-26-35-22-11-23(27-37-29(41)44-38-27)33-13-24(22)40(26)14-19-5-8-42-19/h1-2,10-13,18-19H,3-9,14-15H2,(H,37,38,41)/t19-/m0/s1.

What are the key properties of 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 625.04 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167003066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).