2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide

C28H31Cl2N5O2 — CID 142734300

About 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide

2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide (PubChem CID 142734300) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
• PubChem CID: 142734300
• Molecular Formula: C28H31Cl2N5O2
• Molecular Weight: 540.50 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
• SMILES: CN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C28H31Cl2N5O2/c1-33(28(37)19-35(18-27(31)36)23-10-11-24(29)25(30)15-23)26(17-34-13-2-3-14-34)21-8-6-20(7-9-21)22-5-4-12-32-16-22/h4-12,15-16,26H,2-3,13-14,17-19H2,1H3,(H2,31,36)
• InChIKey: CJHABLFNSSNHSS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 82.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?

The IUPAC name of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide (CID 142734300) is 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide.

What is the SMILES notation for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?

The canonical SMILES for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide is CN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccnc2)cc1.

What is the InChIKey of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?

The InChIKey is CJHABLFNSSNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c1-33(28(37)19-35(18-27(31)36)23-10-11-24(29)25(30)15-23)26(17-34-13-2-3-14-34)21-8-6-20(7-9-21)22-5-4-12-32-16-22/h4-12,15-16,26H,2-3,13-14,17-19H2,1H3,(H2,31,36).

What are the key properties of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?

2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide has a molecular weight of 540.50 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide is sourced from PubChem (CID 142734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).