5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C33H32F2N11O3S2+ — CID 123903890

IUPAC5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(OC(F)F)cn3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(c4cccnc4)C3)sc21
InChIInChI=1S/C33H31F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,33H,9,12-14H2,1-3H3,(H5-,36,37,40,41,47,48)/p+1
InChIKeyNKXOFJDNHWSYFF-UHFFFAOYSA-O
MW732.82 g/mol
LogP3.67
Rot. Bonds10

About 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123903890) has the molecular formula C33H32F2N11O3S2+ and a molecular weight of 732.82 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
PubChem CID123903890
Molecular FormulaC33H32F2N11O3S2+
Molecular Weight732.82 g/mol
Exact Mass732.21
IUPAC Name5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(OC(F)F)cn3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(c4cccnc4)C3)sc21
InChIInChI=1S/C33H31F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,33H,9,12-14H2,1-3H3,(H5-,36,37,40,41,47,48)/p+1
InChIKeyNKXOFJDNHWSYFF-UHFFFAOYSA-O
XLogP3.67
TPSA191.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[1-(5-methoxy-3-pyridinyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137646286
5-amino-N-[1-(2-methoxy-4-pyridinyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137653452
5-amino-N-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777279
5-amino-N-[[5-(difluoromethoxy)pyridin-2-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777327
5-amino-N-[[5-(1-fluoroethoxy)-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691555
6-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-N-[5-(trifluoromethoxy)-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143158
N-[5-(difluoromethoxy)-3-pyridinyl]-6-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143262
6-(5-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)-N-[5-(trifluoromethyl)-3-pyridinyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143516
3-amino-6-(4-methoxyphenyl)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 133694370
3-amino-6-(4-methoxyphenyl)-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 133694521
5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-pyridin-3-ylazetidin-3-yl)carbamoyl]-7aH-thieno[2,3-c]pyridazin-1-yl]methyl]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carboxamide
CID 162592466
5-amino-N-(5-methoxy-3-pyridinyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777046

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The IUPAC name of 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123903890) is 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.
What is the SMILES notation for 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The canonical SMILES for 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc(OC(F)F)cn3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(c4cccnc4)C3)sc21.
What is the InChIKey of 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The InChIKey is NKXOFJDNHWSYFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31F2N11O3S2/c1-15-16(2)44-46(32-23(15)25(36)28(51-32)30(48)41-19-12-45(13-19)20-5-4-8-38-10-20)14-22-17(3)42-43-31-24(22)26(37)27(50-31)29(47)40-9-18-6-7-21(11-39-18)49-33(34)35/h4-8,10-11,19,33H,9,12-14H2,1-3H3,(H5-,36,37,40,41,47,48)/p+1.
What are the key properties of 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 732.82 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[5-amino-6-[[5-(difluoromethoxy)-2-pyridinyl]methylcarbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123903890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).