5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

C34H34FN7O3S2 — CID 155593624

IUPAC5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3nc(C(=O)O)c(CCCOc4ccc(C#CCN(C)C)cc4F)s3)nc2c1
InChIInChI=1S/C34H34FN7O3S2/c1-20-11-14-27-25(18-20)36-33(46-27)38-30-21(2)23-9-6-16-42(31(23)40-39-30)34-37-29(32(43)44)28(47-34)10-7-17-45-26-13-12-22(19-24(26)35)8-5-15-41(3)4/h11-14,18-19H,6-7,9-10,15-17H2,1-4H3,(H,43,44)(H,36,38,39)
InChIKeyBVFBLMKUEXJECN-UHFFFAOYSA-N
MW671.82 g/mol
LogP6.75
Rot. Bonds10

About 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593624) has the molecular formula C34H34FN7O3S2 and a molecular weight of 671.82 g/mol. Its IUPAC name is 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593624
Molecular FormulaC34H34FN7O3S2
Molecular Weight671.82 g/mol
Exact Mass671.21
IUPAC Name5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3nc(C(=O)O)c(CCCOc4ccc(C#CCN(C)C)cc4F)s3)nc2c1
InChIInChI=1S/C34H34FN7O3S2/c1-20-11-14-27-25(18-20)36-33(46-27)38-30-21(2)23-9-6-16-42(31(23)40-39-30)34-37-29(32(43)44)28(47-34)10-7-17-45-26-13-12-22(19-24(26)35)8-5-15-41(3)4/h11-14,18-19H,6-7,9-10,15-17H2,1-4H3,(H,43,44)(H,36,38,39)
InChIKeyBVFBLMKUEXJECN-UHFFFAOYSA-N
XLogP6.75
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (CID 155593624) is 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3nc(C(=O)O)c(CCCOc4ccc(C#CCN(C)C)cc4F)s3)nc2c1.
What is the InChIKey of 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BVFBLMKUEXJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O3S2/c1-20-11-14-27-25(18-20)36-33(46-27)38-30-21(2)23-9-6-16-42(31(23)40-39-30)34-37-29(32(43)44)28(47-34)10-7-17-45-26-13-12-22(19-24(26)35)8-5-15-41(3)4/h11-14,18-19H,6-7,9-10,15-17H2,1-4H3,(H,43,44)(H,36,38,39).
What are the key properties of 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 671.82 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).