1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one

C22H24F3N5O — CID 172864971

IUPAC1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
SMILESC[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCCNC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)28-21-16-9-18(13-5-4-8-26-10-13)27-11-17(16)22(31)30(2)29-21/h3,6-7,9,11-13,20,26H,4-5,8,10H2,1-2H3,(H,28,29)/t12-,13?/m1/s1
InChIKeyZWDSZBBZRADLIR-PZORYLMUSA-N
MW431.46 g/mol
LogP4.05
Rot. Bonds5

About 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one

1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one (PubChem CID 172864971) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
PubChem CID172864971
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
SMILESC[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCCNC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)28-21-16-9-18(13-5-4-8-26-10-13)27-11-17(16)22(31)30(2)29-21/h3,6-7,9,11-13,20,26H,4-5,8,10H2,1-2H3,(H,28,29)/t12-,13?/m1/s1
InChIKeyZWDSZBBZRADLIR-PZORYLMUSA-N
XLogP4.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one (CID 172864971) is 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one is C[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCCNC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one?
The InChIKey is ZWDSZBBZRADLIR-PZORYLMUSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)28-21-16-9-18(13-5-4-8-26-10-13)27-11-17(16)22(31)30(2)29-21/h3,6-7,9,11-13,20,26H,4-5,8,10H2,1-2H3,(H,28,29)/t12-,13?/m1/s1.
What are the key properties of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one?
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 431.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 172864971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).