N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C29H36F3N5O4 — CID 177368889

About N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368889) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368889
• Molecular Formula: C29H36F3N5O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.27
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2C(=O)NCCOC(F)(F)F)C(C1CC1)C1CC1
• InChI: InChI=1S/C29H36F3N5O4/c1-16(2)37-23(11-12-34-37)27(39)36-25(24(17-3-4-17)18-5-6-18)28(40)35-20-8-10-21-19(15-20)7-9-22(21)26(38)33-13-14-41-29(30,31)32/h8,10-12,15-18,22,24-25H,3-7,9,13-14H2,1-2H3,(H,33,38)(H,35,40)(H,36,39)/t22?,25-/m0/s1
• InChIKey: VUMROVDFMYKPAK-TUXUZCGSSA-N
• XLogP: 4.32
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368889) is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2C(=O)NCCOC(F)(F)F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is VUMROVDFMYKPAK-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c1-16(2)37-23(11-12-34-37)27(39)36-25(24(17-3-4-17)18-5-6-18)28(40)35-20-8-10-21-19(15-20)7-9-22(21)26(38)33-13-14-41-29(30,31)32/h8,10-12,15-18,22,24-25H,3-7,9,13-14H2,1-2H3,(H,33,38)(H,35,40)(H,36,39)/t22?,25-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).