1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C29H24F2N6O4 — CID 135221701

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221701) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 135221701
• Molecular Formula: C29H24F2N6O4
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)C(=O)NC4)c2F)c2ccccc12
• InChI: InChI=1S/C29H24F2N6O4/c30-17-11-23(36(13-17)24(38)14-37-22-7-2-1-4-19(22)26(35-37)27(32)39)29(41)34-21-6-3-5-18(25(21)31)15-8-9-16-12-33-28(40)20(16)10-15/h1-10,17,23H,11-14H2,(H2,32,39)(H,33,40)(H,34,41)/t17-,23+/m1/s1
• InChIKey: VXXZGZBWVVXIGS-HXOBKFHXSA-N
• XLogP: 2.76
• TPSA: 139.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221701) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)C(=O)NC4)c2F)c2ccccc12.

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

The InChIKey is VXXZGZBWVVXIGS-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c30-17-11-23(36(13-17)24(38)14-37-22-7-2-1-4-19(22)26(35-37)27(32)39)29(41)34-21-6-3-5-18(25(21)31)15-8-9-16-12-33-28(40)20(16)10-15/h1-10,17,23H,11-14H2,(H2,32,39)(H,33,40)(H,34,41)/t17-,23+/m1/s1.

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

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).