4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C25H25F4N5O3 — CID 166147520

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4(F)CC4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H25F4N5O3/c1-13(14-5-4-6-15(19(14)26)20(27)28)30-21-17-10-34(18(35)9-16(17)22(36)32(3)31-21)24(2)11-33(12-24)23(37)25(29)7-8-25/h4-6,9-10,13,20H,7-8,11-12H2,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyYOAQSPDODLRXRV-CYBMUJFWSA-N
MW519.50 g/mol
LogP3.40
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147520) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147520
Molecular FormulaC25H25F4N5O3
Molecular Weight519.50 g/mol
Exact Mass519.19
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4(F)CC4)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H25F4N5O3/c1-13(14-5-4-6-15(19(14)26)20(27)28)30-21-17-10-34(18(35)9-16(17)22(36)32(3)31-21)24(2)11-33(12-24)23(37)25(29)7-8-25/h4-6,9-10,13,20H,7-8,11-12H2,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyYOAQSPDODLRXRV-CYBMUJFWSA-N
XLogP3.40
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-82
CID 138750599
US10829487, Example I-155
CID 138750610
US10829487, Example I-96
CID 138750784
US10829487, Example I-175
CID 138750828
US10829487, Example I-174
CID 138750831
US10829487, Example I-164
CID 138751044
US10829487, Example I-86
CID 138751148
US10829487, Example I-81
CID 138751276
US10829487, Example I-80
CID 138751278

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147520) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CN(C(=O)C4(F)CC4)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is YOAQSPDODLRXRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-13(14-5-4-6-15(19(14)26)20(27)28)30-21-17-10-34(18(35)9-16(17)22(36)32(3)31-21)24(2)11-33(12-24)23(37)25(29)7-8-25/h4-6,9-10,13,20H,7-8,11-12H2,1-3H3,(H,30,31)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 519.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(1-fluorocyclopropanecarbonyl)-3-methylazetidin-3-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).