3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C32H37F2N3O4 — CID 175110528

About 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 175110528) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
• PubChem CID: 175110528
• Molecular Formula: C32H37F2N3O4
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.28
• IUPAC Name: 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
• SMILES: C[C@H]1CN([C@H]2Cc3ccc(CCC(=O)O)cc3C2)CCN1C(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C32H37F2N3O4/c1-19-16-35(25-13-22-4-2-20(3-9-30(38)39)12-23(22)14-25)10-11-37(19)32(41)28-18-36(31(40)21-5-6-21)17-27(28)26-8-7-24(33)15-29(26)34/h2,4,7-8,12,15,19,21,25,27-28H,3,5-6,9-11,13-14,16-18H2,1H3,(H,38,39)/t19-,25-,27-,28+/m0/s1
• InChIKey: IKWVEBDFOLKZNC-YGHSORLUSA-N
• XLogP: 3.63
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The IUPAC name of 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 175110528) is 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is C[C@H]1CN([C@H]2Cc3ccc(CCC(=O)O)cc3C2)CCN1C(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The InChIKey is IKWVEBDFOLKZNC-YGHSORLUSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-19-16-35(25-13-22-4-2-20(3-9-30(38)39)12-23(22)14-25)10-11-37(19)32(41)28-18-36(31(40)21-5-6-21)17-27(28)26-8-7-24(33)15-29(26)34/h2,4,7-8,12,15,19,21,25,27-28H,3,5-6,9-11,13-14,16-18H2,1H3,(H,38,39)/t19-,25-,27-,28+/m0/s1.

What are the key properties of 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 565.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 175110528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).