2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C67H81FN12O7S3 — CID 170429658

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170429658) has the molecular formula C67H81FN12O7S3 and a molecular weight of 1281.66 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 170429658
• Molecular Formula: C67H81FN12O7S3
• Molecular Weight: 1281.66 g/mol
• Exact Mass: 1280.55
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCN2CCN(CC#Cc3ccc(OCCCc4sc(N5CCCc6c5nnc(Nc5nc7ccccc7s5)c6C)nc4C(=O)O)c(F)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H81FN12O7S3/c1-42-49-19-16-32-79(61(49)76-75-60(42)74-65-71-51-20-12-13-21-54(51)89-65)66-73-57(64(85)86)55(90-66)22-17-37-87-53-29-24-45(38-50(53)68)18-15-31-78-35-33-77(34-36-78)30-14-10-8-7-9-11-23-56(82)72-59(67(4,5)6)63(84)80-40-48(81)39-52(80)62(83)70-43(2)46-25-27-47(28-26-46)58-44(3)69-41-88-58/h12-13,20-21,24-29,38,41,43,48,52,59,81H,7-11,14,16-17,19,22-23,30-37,39-40H2,1-6H3,(H,70,83)(H,72,82)(H,85,86)(H,71,74,75)/t43?,48-,52+,59?/m1/s1
• InChIKey: NURLPYRMEHRRCM-UBXBAJMTSA-N
• XLogP: 11.03
• TPSA: 231.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.66
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 170429658) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCN2CCN(CC#Cc3ccc(OCCCc4sc(N5CCCc6c5nnc(Nc5nc7ccccc7s5)c6C)nc4C(=O)O)c(F)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NURLPYRMEHRRCM-UBXBAJMTSA-N. The full InChI is InChI=1S/C67H81FN12O7S3/c1-42-49-19-16-32-79(61(49)76-75-60(42)74-65-71-51-20-12-13-21-54(51)89-65)66-73-57(64(85)86)55(90-66)22-17-37-87-53-29-24-45(38-50(53)68)18-15-31-78-35-33-77(34-36-78)30-14-10-8-7-9-11-23-56(82)72-59(67(4,5)6)63(84)80-40-48(81)39-52(80)62(83)70-43(2)46-25-27-47(28-26-46)58-44(3)69-41-88-58/h12-13,20-21,24-29,38,41,43,48,52,59,81H,7-11,14,16-17,19,22-23,30-37,39-40H2,1-6H3,(H,70,83)(H,72,82)(H,85,86)(H,71,74,75)/t43?,48-,52+,59?/m1/s1.

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1281.66 g/mol, XLogP of 11.03, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-[4-[9-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170429658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).