N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide

C29H36FN5O3S — CID 52940837

About N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 52940837) has the molecular formula C29H36FN5O3S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide
• PubChem CID: 52940837
• Molecular Formula: C29H36FN5O3S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide
• SMILES: Cc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1
• InChI: InChI=1S/C29H36FN5O3S/c1-19-32-27-7-11-31-18-28(27)35(19)25-16-23-5-6-24(17-25)34(23)12-8-26(21-3-2-4-22(30)15-21)33-29(36)20-9-13-39(37,38)14-10-20/h2-4,7,11,15,18,20,23-26H,5-6,8-10,12-14,16-17H2,1H3,(H,33,36)/t23-,24+,25?,26-/m0/s1
• InChIKey: CJQYNYURZUOWTN-HLMSNRGBSA-N
• XLogP: 4.12
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide (CID 52940837) is N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide is Cc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1.

What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide?

The InChIKey is CJQYNYURZUOWTN-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H36FN5O3S/c1-19-32-27-7-11-31-18-28(27)35(19)25-16-23-5-6-24(17-25)34(23)12-8-26(21-3-2-4-22(30)15-21)33-29(36)20-9-13-39(37,38)14-10-20/h2-4,7,11,15,18,20,23-26H,5-6,8-10,12-14,16-17H2,1H3,(H,33,36)/t23-,24+,25?,26-/m0/s1.

What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide?

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 52940837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).