N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C22H29ClF2N4O4 — CID 122497966

About N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497966) has the molecular formula C22H29ClF2N4O4 and a molecular weight of 486.95 g/mol. Its IUPAC name is N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122497966
• Molecular Formula: C22H29ClF2N4O4
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OC4CC(F)(F)C4)c(Cl)c3n2C)CC1
• InChI: InChI=1S/C22H29ClF2N4O4/c1-12(27-13(2)30)11-31-14-4-6-15(7-5-14)33-21-28-17-10-26-20(18(23)19(17)29(21)3)32-16-8-22(24,25)9-16/h10,12,14-16H,4-9,11H2,1-3H3,(H,27,30)/t12-,14?,15?/m0/s1
• InChIKey: LXIKVWQMYGAJGC-GRTSSRMGSA-N
• XLogP: 4.03
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497966) is N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OC4CC(F)(F)C4)c(Cl)c3n2C)CC1.

What is the InChIKey of N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The InChIKey is LXIKVWQMYGAJGC-GRTSSRMGSA-N. The full InChI is InChI=1S/C22H29ClF2N4O4/c1-12(27-13(2)30)11-31-14-4-6-15(7-5-14)33-21-28-17-10-26-20(18(23)19(17)29(21)3)32-16-8-22(24,25)9-16/h10,12,14-16H,4-9,11H2,1-3H3,(H,27,30)/t12-,14?,15?/m0/s1.

What are the key properties of N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 486.95 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).