6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C24H24F3N5O3 — CID 166147458

IUPAC6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1C[C@@H]2C[C@]2(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
InChIInChI=1S/C24H24F3N5O3/c1-12(15-5-4-6-16(20(15)25)21(26)27)28-22-18-10-32(19(34)7-17(18)23(35)30(3)29-22)24-8-14(24)9-31(11-24)13(2)33/h4-7,10,12,14,21H,8-9,11H2,1-3H3,(H,28,29)/t12-,14+,24+/m1/s1
InChIKeyLMVZIYJEUIQDTJ-GTVBZTTRSA-N
MW487.48 g/mol
LogP2.92
Rot. Bonds5

About 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147458) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147458
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1C[C@@H]2C[C@]2(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
InChIInChI=1S/C24H24F3N5O3/c1-12(15-5-4-6-16(20(15)25)21(26)27)28-22-18-10-32(19(34)7-17(18)23(35)30(3)29-22)24-8-14(24)9-31(11-24)13(2)33/h4-7,10,12,14,21H,8-9,11H2,1-3H3,(H,28,29)/t12-,14+,24+/m1/s1
InChIKeyLMVZIYJEUIQDTJ-GTVBZTTRSA-N
XLogP2.92
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147458) is 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1C[C@@H]2C[C@]2(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1.
What is the InChIKey of 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is LMVZIYJEUIQDTJ-GTVBZTTRSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-12(15-5-4-6-16(20(15)25)21(26)27)28-22-18-10-32(19(34)7-17(18)23(35)30(3)29-22)24-8-14(24)9-31(11-24)13(2)33/h4-7,10,12,14,21H,8-9,11H2,1-3H3,(H,28,29)/t12-,14+,24+/m1/s1.
What are the key properties of 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 487.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).