1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C25H21FN10O4 — CID 136999820

About 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 136999820) has the molecular formula C25H21FN10O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 136999820
• Molecular Formula: C25H21FN10O4
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.17
• IUPAC Name: 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2c[nH]c3c(=O)[nH]cnc23)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C25H21FN10O4/c26-14-6-18(24(39)33-16-8-28-22-21(16)29-11-30-25(22)40)35(9-14)19(37)10-36-17-2-1-12(13-3-4-31-32-7-13)5-15(17)20(34-36)23(27)38/h1-5,7-8,11,14,18,28H,6,9-10H2,(H2,27,38)(H,33,39)(H,29,30,40)
• InChIKey: LUBJZYGMJWBDNV-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 197.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 136999820) is 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2c[nH]c3c(=O)[nH]cnc23)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is LUBJZYGMJWBDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN10O4/c26-14-6-18(24(39)33-16-8-28-22-21(16)29-11-30-25(22)40)35(9-14)19(37)10-36-17-2-1-12(13-3-4-31-32-7-13)5-15(17)20(34-36)23(27)38/h1-5,7-8,11,14,18,28H,6,9-10H2,(H2,27,38)(H,33,39)(H,29,30,40).

What are the key properties of 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 136999820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).