5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C34H35F3N6O4 — CID 90162621

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162621) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 90162621
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)N3CC(OC)C3)cc2C(C)C)ccc1F
• InChI: InChI=1S/C34H35F3N6O4/c1-19(2)30-15-29(34(46)42-16-24(17-42)47-4)41-43(30)18-31(44)40-28(12-20-10-22(35)14-23(36)11-20)32-25(6-5-9-39-32)21-7-8-27(37)26(13-21)33(45)38-3/h5-11,13-15,19,24,28H,12,16-18H2,1-4H3,(H,38,45)(H,40,44)/t28-/m0/s1
• InChIKey: RMISUNYDLFHNSI-NDEPHWFRSA-N
• XLogP: 4.42
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162621) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)N3CC(OC)C3)cc2C(C)C)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is RMISUNYDLFHNSI-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-19(2)30-15-29(34(46)42-16-24(17-42)47-4)41-43(30)18-31(44)40-28(12-20-10-22(35)14-23(36)11-20)32-25(6-5-9-39-32)21-7-8-27(37)26(13-21)33(45)38-3/h5-11,13-15,19,24,28H,12,16-18H2,1-4H3,(H,38,45)(H,40,44)/t28-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 648.69 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).