[(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate

C25H27F3N4O4 — CID 143594587

About [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate

[(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate (PubChem CID 143594587) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate.

Molecular Properties

• Compound Name: [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate
• PubChem CID: 143594587
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CC[C@]3(c4cccnn4)C(C2)C3OC(N)=O)cc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O4/c1-23(35,25(26,27)28)15-6-4-14(5-7-15)21(33)32(16-8-9-16)17-10-11-24(19-3-2-12-30-31-19)18(13-17)20(24)36-22(29)34/h2-7,12,16-18,20,35H,8-11,13H2,1H3,(H2,29,34)/t17?,18?,20?,23-,24+/m0/s1
• InChIKey: XEKAMGNUWSSKBY-CMAGCMCESA-N
• XLogP: 3.44
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate?

The IUPAC name of [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate (CID 143594587) is [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate.

What is the SMILES notation for [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate?

The canonical SMILES for [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CC[C@]3(c4cccnn4)C(C2)C3OC(N)=O)cc1)C(F)(F)F.

What is the InChIKey of [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate?

The InChIKey is XEKAMGNUWSSKBY-CMAGCMCESA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-23(35,25(26,27)28)15-6-4-14(5-7-15)21(33)32(16-8-9-16)17-10-11-24(19-3-2-12-30-31-19)18(13-17)20(24)36-22(29)34/h2-7,12,16-18,20,35H,8-11,13H2,1H3,(H2,29,34)/t17?,18?,20?,23-,24+/m0/s1.

What are the key properties of [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate?

[(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate has a molecular weight of 504.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-yl-7-bicyclo[4.1.0]heptanyl] carbamate is sourced from PubChem (CID 143594587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).