1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide

C33H29FN8O3S — CID 163528475

About 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 163528475) has the molecular formula C33H29FN8O3S and a molecular weight of 636.71 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 163528475
• Molecular Formula: C33H29FN8O3S
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.21
• IUPAC Name: 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: C=NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C33H29FN8O3S/c1-35-32(45)30-25-13-21(23-10-11-36-37-15-23)8-9-27(25)42(40-30)17-29(43)41-16-24(34)14-28(41)31(44)39-33-38-26(18-46-33)22-7-6-19-4-2-3-5-20(19)12-22/h6-13,15,18,24,28H,1-5,14,16-17H2,(H,38,39,44)
• InChIKey: DQWSXYBESXWYPC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 135.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide (CID 163528475) is 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide is C=NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is DQWSXYBESXWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O3S/c1-35-32(45)30-25-13-21(23-10-11-36-37-15-23)8-9-27(25)42(40-30)17-29(43)41-16-24(34)14-28(41)31(44)39-33-38-26(18-46-33)22-7-6-19-4-2-3-5-20(19)12-22/h6-13,15,18,24,28H,1-5,14,16-17H2,(H,38,39,44).

What are the key properties of 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 636.71 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylidene-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 163528475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).