1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide

C25H31Cl2N5O3 — CID 175466578

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466578) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466578
• Molecular Formula: C25H31Cl2N5O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCc2c(Cl)cc(Cl)cc21)n1cc(C2CC2)nn1
• InChI: InChI=1S/C25H31Cl2N5O3/c1-25(2,3)22(32-12-20(29-30-32)13-4-5-13)24(35)31-11-15(33)10-21(31)23(34)28-19-7-6-16-17(19)8-14(26)9-18(16)27/h8-9,12-13,15,19,21-22,33H,4-7,10-11H2,1-3H3,(H,28,34)/t15?,19?,21?,22-/m1/s1
• InChIKey: NFUSGPSRZFHBSP-XZRGHYPJSA-N
• XLogP: 3.82
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 175466578) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCc2c(Cl)cc(Cl)cc21)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NFUSGPSRZFHBSP-XZRGHYPJSA-N. The full InChI is InChI=1S/C25H31Cl2N5O3/c1-25(2,3)22(32-12-20(29-30-32)13-4-5-13)24(35)31-11-15(33)10-21(31)23(34)28-19-7-6-16-17(19)8-14(26)9-18(16)27/h8-9,12-13,15,19,21-22,33H,4-7,10-11H2,1-3H3,(H,28,34)/t15?,19?,21?,22-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).