N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C25H24F2N6O2S — CID 58540016

IUPACN-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)nn(C)c2=O)nn1C
InChIInChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34)
InChIKeyCAJCMVSBNVIKHV-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.70
Rot. Bonds5

About N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 58540016) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID58540016
Molecular FormulaC25H24F2N6O2S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC NameN-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)nn(C)c2=O)nn1C
InChIInChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34)
InChIKeyCAJCMVSBNVIKHV-UHFFFAOYSA-N
XLogP4.70
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 58540016) is N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)nn(C)c2=O)nn1C.
What is the InChIKey of N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CAJCMVSBNVIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34).
What are the key properties of N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2,6-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).