N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide

C30H25F3N6O2S — CID 134346913

About N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide

N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 134346913) has the molecular formula C30H25F3N6O2S and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 134346913
• Molecular Formula: C30H25F3N6O2S
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc3ccccc3s2)c(F)c(-c2cc(Nc3ccc(N4CCC(F)(F)C4)cn3)c(=O)n(C)n2)c1
• InChI: InChI=1S/C30H25F3N6O2S/c1-17-11-20(27(31)22(12-17)36-28(40)25-13-18-5-3-4-6-24(18)42-25)21-14-23(29(41)38(2)37-21)35-26-8-7-19(15-34-26)39-10-9-30(32,33)16-39/h3-8,11-15H,9-10,16H2,1-2H3,(H,34,35)(H,36,40)
• InChIKey: GYADRKWNWRUGHP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide (CID 134346913) is N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2cc3ccccc3s2)c(F)c(-c2cc(Nc3ccc(N4CCC(F)(F)C4)cn3)c(=O)n(C)n2)c1.

What is the InChIKey of N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is GYADRKWNWRUGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2S/c1-17-11-20(27(31)22(12-17)36-28(40)25-13-18-5-3-4-6-24(18)42-25)21-14-23(29(41)38(2)37-21)35-26-8-7-19(15-34-26)39-10-9-30(32,33)16-39/h3-8,11-15H,9-10,16H2,1-2H3,(H,34,35)(H,36,40).

What are the key properties of N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide?

N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-5-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134346913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).