1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H19F4N7O5 — CID 118323756

About 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323756) has the molecular formula C26H19F4N7O5 and a molecular weight of 585.47 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323756
• Molecular Formula: C26H19F4N7O5
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.14
• IUPAC Name: 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-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)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C26H19F4N7O5/c27-14-6-19(25(40)34-17-8-21-20(7-16(17)28)41-26(29,30)42-21)36(10-14)22(38)11-37-18-2-1-12(13-3-4-32-33-9-13)5-15(18)23(35-37)24(31)39/h1-5,7-9,14,19H,6,10-11H2,(H2,31,39)(H,34,40)/t14-,19+/m1/s1
• InChIKey: LOAHZBPECSIMPS-KUHUBIRLSA-N
• XLogP: 2.63
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323756) is 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-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)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is LOAHZBPECSIMPS-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H19F4N7O5/c27-14-6-19(25(40)34-17-8-21-20(7-16(17)28)41-26(29,30)42-21)36(10-14)22(38)11-37-18-2-1-12(13-3-4-32-33-9-13)5-15(18)23(35-37)24(31)39/h1-5,7-9,14,19H,6,10-11H2,(H2,31,39)(H,34,40)/t14-,19+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 585.47 g/mol, XLogP of 2.63, 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)-4-fluoro-2-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).