4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C26H24Cl2N4O3 — CID 170265272

About 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 170265272) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 170265272
• Molecular Formula: C26H24Cl2N4O3
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.12
• IUPAC Name: 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
• SMILES: COc1ccc(CNc2cc(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)c(Cl)cn2)cc1
• InChI: InChI=1S/C26H24Cl2N4O3/c1-35-20-7-5-16(6-8-20)12-30-25-11-21(22(28)14-31-25)18-10-23(29-13-18)26(34)32-24(15-33)17-3-2-4-19(27)9-17/h2-11,13-14,24,29,33H,12,15H2,1H3,(H,30,31)(H,32,34)/t24-/m1/s1
• InChIKey: JRZCTJWKZBIFMA-XMMPIXPASA-N
• XLogP: 5.47
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 170265272) is 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is COc1ccc(CNc2cc(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)c(Cl)cn2)cc1.

What is the InChIKey of 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?

The InChIKey is JRZCTJWKZBIFMA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-35-20-7-5-16(6-8-20)12-30-25-11-21(22(28)14-31-25)18-10-23(29-13-18)26(34)32-24(15-33)17-3-2-4-19(27)9-17/h2-11,13-14,24,29,33H,12,15H2,1H3,(H,30,31)(H,32,34)/t24-/m1/s1.

What are the key properties of 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?

4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 511.41 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 170265272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).