6-[(1R,5S)-3-(cyclopropanecarbonyl)-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

C26H26F3N5O3 — CID 166147403

IUPAC6-[(1R,5S)-3-(cyclopropanecarbonyl)-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
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@]34C[C@H]3CN(C(=O)C3CC3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H26F3N5O3/c1-13(16-4-3-5-17(21(16)27)22(28)29)30-23-19-11-34(20(35)8-18(19)25(37)32(2)31-23)26-9-15(26)10-33(12-26)24(36)14-6-7-14/h3-5,8,11,13-15,22H,6-7,9-10,12H2,1-2H3,(H,30,31)/t13-,15+,26+/m1/s1
InChIKeyXKPGNHNQLHLERH-YBKWPNDMSA-N
MW513.52 g/mol
LogP3.31
Rot. Bonds6

About 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 166147403) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 CID166147403
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name6-[(1R,5S)-3-(cyclopropanecarbonyl)-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
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@]34C[C@H]3CN(C(=O)C3CC3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H26F3N5O3/c1-13(16-4-3-5-17(21(16)27)22(28)29)30-23-19-11-34(20(35)8-18(19)25(37)32(2)31-23)26-9-15(26)10-33(12-26)24(36)14-6-7-14/h3-5,8,11,13-15,22H,6-7,9-10,12H2,1-2H3,(H,30,31)/t13-,15+,26+/m1/s1
InChIKeyXKPGNHNQLHLERH-YBKWPNDMSA-N
XLogP3.31
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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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Related Compounds

US20240279221, Example 23
CID 166147388
US20240279221, Example 149
CID 166147389
US20240279221, Example 20
CID 166147392
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 145
CID 166147408
US20240279221, Example 105
CID 166147422
US20240279221, Example 146
CID 166147429
US20240279221, Example 139
CID 166147458
US20240279221, Example 43
CID 166147460
US20240279221, Example 99
CID 166147469
US20240279221, Example 117
CID 166147480

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 166147403) is 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@]34C[C@H]3CN(C(=O)C3CC3)C4)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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 XKPGNHNQLHLERH-YBKWPNDMSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-13(16-4-3-5-17(21(16)27)22(28)29)30-23-19-11-34(20(35)8-18(19)25(37)32(2)31-23)26-9-15(26)10-33(12-26)24(36)14-6-7-14/h3-5,8,11,13-15,22H,6-7,9-10,12H2,1-2H3,(H,30,31)/t13-,15+,26+/m1/s1.
What are the key properties of 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 513.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-(cyclopropanecarbonyl)-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 166147403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).