2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C47H53FN14O4S — CID 161027463

IUPAC2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(=O)c1nnc(Nc2cnn(CC(=O)N(C)C)c2)cc1NCc1cccc2ccsc12.CCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc(F)c4)c(C(C)=O)nn3)cn2)CC1
InChIInChI=1S/C25H30FN7O2.C22H23N7O2S/c1-3-24(35)32-9-7-18(8-10-32)15-33-16-21(14-28-33)29-23-12-22(25(17(2)34)31-30-23)27-13-19-5-4-6-20(26)11-19;1-14(30)21-18(23-10-16-6-4-5-15-7-8-32-22(15)16)9-19(26-27-21)25-17-11-24-29(12-17)13-20(31)28(2)3/h4-6,11-12,14,16,18H,3,7-10,13,15H2,1-2H3,(H2,27,29,30);4-9,11-12H,10,13H2,1-3H3,(H2,23,25,26)
InChIKeyTZEGARGWHBHTMJ-UHFFFAOYSA-N
MW929.10 g/mol
LogP7.55
Rot. Bonds17

About 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one

2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 161027463) has the molecular formula C47H53FN14O4S and a molecular weight of 929.10 g/mol. Its IUPAC name is 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID161027463
Molecular FormulaC47H53FN14O4S
Molecular Weight929.10 g/mol
Exact Mass928.41
IUPAC Name2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(=O)c1nnc(Nc2cnn(CC(=O)N(C)C)c2)cc1NCc1cccc2ccsc12.CCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc(F)c4)c(C(C)=O)nn3)cn2)CC1
InChIInChI=1S/C25H30FN7O2.C22H23N7O2S/c1-3-24(35)32-9-7-18(8-10-32)15-33-16-21(14-28-33)29-23-12-22(25(17(2)34)31-30-23)27-13-19-5-4-6-20(26)11-19;1-14(30)21-18(23-10-16-6-4-5-15-7-8-32-22(15)16)9-19(26-27-21)25-17-11-24-29(12-17)13-20(31)28(2)3/h4-6,11-12,14,16,18H,3,7-10,13,15H2,1-2H3,(H2,27,29,30);4-9,11-12H,10,13H2,1-3H3,(H2,23,25,26)
InChIKeyTZEGARGWHBHTMJ-UHFFFAOYSA-N
XLogP7.55
TPSA210.08 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.10
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

N-[1-[[1-amino-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yn-2-yl]amino]-1-oxo-5-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-en-2-yl]-4-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
CID 91113823
US9834548, Example 117
CID 118320630
US9834548, Example 122
CID 118320645
US9834548, Example 125
CID 118320651
US9834548, Example 128
CID 118320656
US9834548, Example 121
CID 118320661
US9834548, Example 98
CID 118320676
US9834548, Example 112
CID 118320704
US9834548, Example 131
CID 118320706
US9834548, Example 115
CID 118320719
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)-N-methylpyridazine-3-carboxamide
CID 118320749
1-[6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone
CID 129266311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 161027463) is 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one is CC(=O)c1nnc(Nc2cnn(CC(=O)N(C)C)c2)cc1NCc1cccc2ccsc12.CCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc(F)c4)c(C(C)=O)nn3)cn2)CC1.
What is the InChIKey of 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is TZEGARGWHBHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2.C22H23N7O2S/c1-3-24(35)32-9-7-18(8-10-32)15-33-16-21(14-28-33)29-23-12-22(25(17(2)34)31-30-23)27-13-19-5-4-6-20(26)11-19;1-14(30)21-18(23-10-16-6-4-5-15-7-8-32-22(15)16)9-19(26-27-21)25-17-11-24-29(12-17)13-20(31)28(2)3/h4-6,11-12,14,16,18H,3,7-10,13,15H2,1-2H3,(H2,27,29,30);4-9,11-12H,10,13H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 929.10 g/mol, XLogP of 7.55, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-acetyl-5-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide;1-[4-[[4-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 161027463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).