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

C35H34FN7O3S2 — CID 155593756

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC#Cc1ccc(OCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C3CC3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H34FN7O3S2/c1-42(2)17-5-8-21-13-16-26(24(36)20-21)46-19-7-12-28-30(33(44)45)38-35(48-28)43-18-6-9-23-29(22-14-15-22)31(40-41-32(23)43)39-34-37-25-10-3-4-11-27(25)47-34/h3-4,10-11,13,16,20,22H,6-7,9,12,14-15,17-19H2,1-2H3,(H,44,45)(H,37,39,40)
InChIKeyUJRMFTJYBSRIND-UHFFFAOYSA-N
MW683.84 g/mol
LogP7.01
Rot. Bonds11

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

2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593756) has the molecular formula C35H34FN7O3S2 and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593756
Molecular FormulaC35H34FN7O3S2
Molecular Weight683.84 g/mol
Exact Mass683.21
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC#Cc1ccc(OCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C3CC3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H34FN7O3S2/c1-42(2)17-5-8-21-13-16-26(24(36)20-21)46-19-7-12-28-30(33(44)45)38-35(48-28)43-18-6-9-23-29(22-14-15-22)31(40-41-32(23)43)39-34-37-25-10-3-4-11-27(25)47-34/h3-4,10-11,13,16,20,22H,6-7,9,12,14-15,17-19H2,1-2H3,(H,44,45)(H,37,39,40)
InChIKeyUJRMFTJYBSRIND-UHFFFAOYSA-N
XLogP7.01
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 57.01
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593756) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)CC#Cc1ccc(OCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C3CC3)nc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UJRMFTJYBSRIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3S2/c1-42(2)17-5-8-21-13-16-26(24(36)20-21)46-19-7-12-28-30(33(44)45)38-35(48-28)43-18-6-9-23-29(22-14-15-22)31(40-41-32(23)43)39-34-37-25-10-3-4-11-27(25)47-34/h3-4,10-11,13,16,20,22H,6-7,9,12,14-15,17-19H2,1-2H3,(H,44,45)(H,37,39,40).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 683.84 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-cyclopropyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).