N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

C28H38FN5O2 — CID 11363952

About N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (PubChem CID 11363952) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
• PubChem CID: 11363952
• Molecular Formula: C28H38FN5O2
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.30
• IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
• SMILES: CCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
• InChI: InChI=1S/C28H38FN5O2/c1-4-28(36)32-12-11-27-26(17-32)30-18(2)34(27)24-15-22-8-9-23(16-24)33(22)13-10-25(31-19(3)35)20-6-5-7-21(29)14-20/h5-7,14,22-25H,4,8-13,15-17H2,1-3H3,(H,31,35)/t22?,23?,24?,25-/m0/s1
• InChIKey: WXXISHFEQSMQJE-DGGBHQDZSA-N
• XLogP: 4.06
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?

The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (CID 11363952) is N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.

What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?

The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is CCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1.

What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?

The InChIKey is WXXISHFEQSMQJE-DGGBHQDZSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-4-28(36)32-12-11-27-26(17-32)30-18(2)34(27)24-15-22-8-9-23(16-24)33(22)13-10-25(31-19(3)35)20-6-5-7-21(29)14-20/h5-7,14,22-25H,4,8-13,15-17H2,1-3H3,(H,31,35)/t22?,23?,24?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?

N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide has a molecular weight of 495.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-fluorophenyl)-3-[3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is sourced from PubChem (CID 11363952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).