1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H20F3N7O5 — CID 138626691

About 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 138626691) has the molecular formula C26H20F3N7O5 and a molecular weight of 567.48 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 138626691
• Molecular Formula: C26H20F3N7O5
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.15
• IUPAC Name: 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C26H20F3N7O5/c27-15-8-19(25(39)33-16-2-4-20-21(9-16)41-26(28,29)40-20)35(11-15)22(37)12-36-18-3-1-13(14-5-6-31-32-10-14)7-17(18)23(34-36)24(30)38/h1-7,9-10,15,19H,8,11-12H2,(H2,30,38)(H,33,39)/t15-,19+/m1/s1
• InChIKey: JYARFGUKUORYRT-BEFAXECRSA-N
• XLogP: 2.49
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 138626691) is 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is JYARFGUKUORYRT-BEFAXECRSA-N. The full InChI is InChI=1S/C26H20F3N7O5/c27-15-8-19(25(39)33-16-2-4-20-21(9-16)41-26(28,29)40-20)35(11-15)22(37)12-36-18-3-1-13(14-5-6-31-32-10-14)7-17(18)23(34-36)24(30)38/h1-7,9-10,15,19H,8,11-12H2,(H2,30,38)(H,33,39)/t15-,19+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 567.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 138626691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).