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

C22H21F5N4O2 — CID 166147561

IUPAC6-[(1R)-3,3-difluorocyclopentyl]-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@@H]3CCC(F)(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F5N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)28-20-16-10-31(12-6-7-22(26,27)9-12)17(32)8-15(16)21(33)30(2)29-20/h3-5,8,10-12,19H,6-7,9H2,1-2H3,(H,28,29)/t11-,12-/m1/s1
InChIKeyDGNZMMYJDFUHQE-VXGBXAGGSA-N
MW468.43 g/mol
LogP4.71
Rot. Bonds5

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

6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147561) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147561
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name6-[(1R)-3,3-difluorocyclopentyl]-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@@H]3CCC(F)(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F5N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)28-20-16-10-31(12-6-7-22(26,27)9-12)17(32)8-15(16)21(33)30(2)29-20/h3-5,8,10-12,19H,6-7,9H2,1-2H3,(H,28,29)/t11-,12-/m1/s1
InChIKeyDGNZMMYJDFUHQE-VXGBXAGGSA-N
XLogP4.71
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147561) is 6-[(1R)-3,3-difluorocyclopentyl]-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)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[(1R)-3,3-difluorocyclopentyl]-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@@H]3CCC(F)(F)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is DGNZMMYJDFUHQE-VXGBXAGGSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)28-20-16-10-31(12-6-7-22(26,27)9-12)17(32)8-15(16)21(33)30(2)29-20/h3-5,8,10-12,19H,6-7,9H2,1-2H3,(H,28,29)/t11-,12-/m1/s1.
What are the key properties of 6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 468.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-3,3-difluorocyclopentyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).