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

C32H28FN9O3 — CID 118323648

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

1-[2-[(2S,4R)-4-fluoro-2-[(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323648) has the molecular formula C32H28FN9O3 and a molecular weight of 605.63 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(2-pyridin-2-yl-1,3-dihydroisoindol-4-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-pyridin-2-yl-1,3-dihydroisoindol-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323648
• Molecular Formula: C32H28FN9O3
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.23
• IUPAC Name: 1-[2-[(2S,4R)-4-fluoro-2-[(2-pyridin-2-yl-1,3-dihydroisoindol-4-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)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C32H28FN9O3/c33-22-13-27(32(45)38-25-5-3-4-21-15-40(17-24(21)25)28-6-1-2-10-35-28)41(16-22)29(43)18-42-26-8-7-19(20-9-11-36-37-14-20)12-23(26)30(39-42)31(34)44/h1-12,14,22,27H,13,15-18H2,(H2,34,44)(H,38,45)/t22-,27+/m1/s1
• InChIKey: SBEBZZCZYKGUPC-AMGIVPHBSA-N
• XLogP: 3.09
• TPSA: 152.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	3.09
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-pyridin-2-yl-1,3-dihydroisoindol-4-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-pyridin-2-yl-1,3-dihydroisoindol-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323648) is 1-[2-[(2S,4R)-4-fluoro-2-[(2-pyridin-2-yl-1,3-dihydroisoindol-4-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-pyridin-2-yl-1,3-dihydroisoindol-4-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-pyridin-2-yl-1,3-dihydroisoindol-4-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)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12.

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

The InChIKey is SBEBZZCZYKGUPC-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H28FN9O3/c33-22-13-27(32(45)38-25-5-3-4-21-15-40(17-24(21)25)28-6-1-2-10-35-28)41(16-22)29(43)18-42-26-8-7-19(20-9-11-36-37-14-20)12-23(26)30(39-42)31(34)44/h1-12,14,22,27H,13,15-18H2,(H2,34,44)(H,38,45)/t22-,27+/m1/s1.

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

1-[2-[(2S,4R)-4-fluoro-2-[(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 605.63 g/mol, XLogP of 3.09, 7 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-pyridin-2-yl-1,3-dihydroisoindol-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).