5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide

C40H41F3N10O6S3 — CID 162592465

IUPAC5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=NN(Cc2c(C)nnc3sc(C(=O)N4CCC(NC(=O)c5ccccc5)C4)c(N)c23)C2SC(C(=O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)=C(N)C2=C1C
InChIInChI=1S/C40H41F3N10O6S3/c1-20-21(2)50-53(19-28-22(3)48-49-37-30(28)32(45)34(60-37)38(56)51-15-13-24(17-51)46-35(54)23-7-5-4-6-8-23)39-29(20)31(44)33(61-39)36(55)47-25-14-16-52(18-25)62(57,58)27-11-9-26(10-12-27)59-40(41,42)43/h4-12,24-25,39H,13-19,44-45H2,1-3H3,(H,46,54)(H,47,55)
InChIKeyQNKUYRSBKFZTCU-UHFFFAOYSA-N
MW911.03 g/mol
LogP4.46
Rot. Bonds10

About 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide

5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 162592465) has the molecular formula C40H41F3N10O6S3 and a molecular weight of 911.03 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide
PubChem CID162592465
Molecular FormulaC40H41F3N10O6S3
Molecular Weight911.03 g/mol
Exact Mass910.23
IUPAC Name5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=NN(Cc2c(C)nnc3sc(C(=O)N4CCC(NC(=O)c5ccccc5)C4)c(N)c23)C2SC(C(=O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)=C(N)C2=C1C
InChIInChI=1S/C40H41F3N10O6S3/c1-20-21(2)50-53(19-28-22(3)48-49-37-30(28)32(45)34(60-37)38(56)51-15-13-24(17-51)46-35(54)23-7-5-4-6-8-23)39-29(20)31(44)33(61-39)36(55)47-25-14-16-52(18-25)62(57,58)27-11-9-26(10-12-27)59-40(41,42)43/h4-12,24-25,39H,13-19,44-45H2,1-3H3,(H,46,54)(H,47,55)
InChIKeyQNKUYRSBKFZTCU-UHFFFAOYSA-N
XLogP4.46
TPSA218.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide with MolForge

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Related Compounds

5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691440
5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691445
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
(2-methylphenyl)-[2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]methanone
CID 11295647
phenyl-[(3S)-3-[[1-[5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963595
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
N-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzamide
CID 166192357
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4793470
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide (CID 162592465) is 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide is CC1=NN(Cc2c(C)nnc3sc(C(=O)N4CCC(NC(=O)c5ccccc5)C4)c(N)c23)C2SC(C(=O)NC3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C3)=C(N)C2=C1C.
What is the InChIKey of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is QNKUYRSBKFZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N10O6S3/c1-20-21(2)50-53(19-28-22(3)48-49-37-30(28)32(45)34(60-37)38(56)51-15-13-24(17-51)46-35(54)23-7-5-4-6-8-23)39-29(20)31(44)33(61-39)36(55)47-25-14-16-52(18-25)62(57,58)27-11-9-26(10-12-27)59-40(41,42)43/h4-12,24-25,39H,13-19,44-45H2,1-3H3,(H,46,54)(H,47,55).
What are the key properties of 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide?
5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 911.03 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-7aH-thieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 162592465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).