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

C21H21F3N4O3 — CID 166147538

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(CO)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H21F3N4O3/c1-11(12-4-3-5-13(17(12)22)18(23)24)25-19-15-9-28(21(10-29)6-7-21)16(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11,18,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m1/s1
InChIKeyZINSPNJEMUPAOQ-LLVKDONJSA-N
MW434.42 g/mol
LogP2.83
Rot. Bonds6

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147538) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147538
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(CO)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H21F3N4O3/c1-11(12-4-3-5-13(17(12)22)18(23)24)25-19-15-9-28(21(10-29)6-7-21)16(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11,18,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m1/s1
InChIKeyZINSPNJEMUPAOQ-LLVKDONJSA-N
XLogP2.83
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147538) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-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-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(CO)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is ZINSPNJEMUPAOQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-11(12-4-3-5-13(17(12)22)18(23)24)25-19-15-9-28(21(10-29)6-7-21)16(30)8-14(15)20(31)27(2)26-19/h3-5,8-9,11,18,29H,6-7,10H2,1-2H3,(H,25,26)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 434.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 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-(hydroxymethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).