2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

C27H22F4N4O3 — CID 138684597

About 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138684597) has the molecular formula C27H22F4N4O3 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
• PubChem CID: 138684597
• Molecular Formula: C27H22F4N4O3
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.16
• IUPAC Name: 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
• SMILES: COc1ccc(F)c([C@H]2[C@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C27H22F4N4O3/c1-27(30,31)26(37)33-22-13-24(36)34(25(22)20-12-19(38-2)8-9-21(20)29)18-7-10-23-15(11-18)14-32-35(23)17-5-3-16(28)4-6-17/h3-12,14,22,25H,13H2,1-2H3,(H,33,37)/t22-,25+/m1/s1
• InChIKey: KYSNQPXBDOGTGJ-RDGATRHJSA-N
• XLogP: 4.93
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?

The IUPAC name of 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (CID 138684597) is 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.

What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?

The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is COc1ccc(F)c([C@H]2[C@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.

What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?

The InChIKey is KYSNQPXBDOGTGJ-RDGATRHJSA-N. The full InChI is InChI=1S/C27H22F4N4O3/c1-27(30,31)26(37)33-22-13-24(36)34(25(22)20-12-19(38-2)8-9-21(20)29)18-7-10-23-15(11-18)14-32-35(23)17-5-3-16(28)4-6-17/h3-12,14,22,25H,13H2,1-2H3,(H,33,37)/t22-,25+/m1/s1.

What are the key properties of 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?

2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 526.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(2S,3R)-2-(2-fluoro-5-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).