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

C22H22F4N4O3 — CID 166147502

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CCOC[C@H]3F)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F4N4O3/c1-11(12-4-3-5-13(19(12)24)20(25)26)27-21-15-9-30(17-6-7-33-10-16(17)23)18(31)8-14(15)22(32)29(2)28-21/h3-5,8-9,11,16-17,20H,6-7,10H2,1-2H3,(H,27,28)/t11-,16-,17+/m1/s1
InChIKeyDHCASOHRGBPFRB-LQAWEQHXSA-N
MW466.44 g/mol
LogP3.64
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147502) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147502
Molecular FormulaC22H22F4N4O3
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CCOC[C@H]3F)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F4N4O3/c1-11(12-4-3-5-13(19(12)24)20(25)26)27-21-15-9-30(17-6-7-33-10-16(17)23)18(31)8-14(15)22(32)29(2)28-21/h3-5,8-9,11,16-17,20H,6-7,10H2,1-2H3,(H,27,28)/t11-,16-,17+/m1/s1
InChIKeyDHCASOHRGBPFRB-LQAWEQHXSA-N
XLogP3.64
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147502) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-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-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n([C@H]3CCOC[C@H]3F)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is DHCASOHRGBPFRB-LQAWEQHXSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-11(12-4-3-5-13(19(12)24)20(25)26)27-21-15-9-30(17-6-7-33-10-16(17)23)18(31)8-14(15)22(32)29(2)28-21/h3-5,8-9,11,16-17,20H,6-7,10H2,1-2H3,(H,27,28)/t11-,16-,17+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 466.44 g/mol, XLogP of 3.64, 5 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-[(3S,4S)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).