1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide

C22H27Cl2N5O2 — CID 21057889

About 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide

1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 21057889) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 21057889
• Molecular Formula: C22H27Cl2N5O2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.15
• IUPAC Name: 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1C(=O)NCC1CCc2[nH]ncc2C1
• InChI: InChI=1S/C22H27Cl2N5O2/c23-16-5-3-13(9-17(16)24)10-18(25)22(31)29-7-1-2-20(29)21(30)26-11-14-4-6-19-15(8-14)12-27-28-19/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,25H2,(H,26,30)(H,27,28)
• InChIKey: PNWAKRHNXBWAAE-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 21057889) is 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide is NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1C(=O)NCC1CCc2[nH]ncc2C1.

What is the InChIKey of 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is PNWAKRHNXBWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c23-16-5-3-13(9-17(16)24)10-18(25)22(31)29-7-1-2-20(29)21(30)26-11-14-4-6-19-15(8-14)12-27-28-19/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,25H2,(H,26,30)(H,27,28).

What are the key properties of 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?

1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-(3,4-dichlorophenyl)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21057889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).