N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

C24H21F2N5O5S — CID 169147346

About N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (PubChem CID 169147346) has the molecular formula C24H21F2N5O5S and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• PubChem CID: 169147346
• Molecular Formula: C24H21F2N5O5S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)c(C(=O)NCc2cc(F)c(C#N)c(F)c2)cc2cnnc(OCC3(S(=O)(=O)C4CC4)CC3)c21
• InChI: InChI=1S/C24H21F2N5O5S/c1-31-20-14(11-29-30-22(20)36-12-24(4-5-24)37(34,35)15-2-3-15)8-16(23(31)33)21(32)28-10-13-6-18(25)17(9-27)19(26)7-13/h6-8,11,15H,2-5,10,12H2,1H3,(H,28,32)
• InChIKey: USBLKVCNAYYTLZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 144.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The IUPAC name of N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (CID 169147346) is N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The canonical SMILES for N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2cc(F)c(C#N)c(F)c2)cc2cnnc(OCC3(S(=O)(=O)C4CC4)CC3)c21.

What is the InChIKey of N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The InChIKey is USBLKVCNAYYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O5S/c1-31-20-14(11-29-30-22(20)36-12-24(4-5-24)37(34,35)15-2-3-15)8-16(23(31)33)21(32)28-10-13-6-18(25)17(9-27)19(26)7-13/h6-8,11,15H,2-5,10,12H2,1H3,(H,28,32).

What are the key properties of N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyano-3,5-difluorophenyl)methyl]-8-[(1-cyclopropylsulfonylcyclopropyl)methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is sourced from PubChem (CID 169147346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).