[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate

C26H29Cl2N5O3 — CID 137375266

About [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate

[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate (PubChem CID 137375266) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate
• PubChem CID: 137375266
• Molecular Formula: C26H29Cl2N5O3
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(COC(=O)C3CCNC3)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C26H29Cl2N5O3/c1-15(2)32-24-10-20(21(28)13-31-24)18-9-22(30-12-18)25(34)33-23(16-4-3-5-19(27)8-16)14-36-26(35)17-6-7-29-11-17/h3-5,8-10,12-13,15,17,23,29-30H,6-7,11,14H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: MTIRRLQJNGVARH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate?

The IUPAC name of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate (CID 137375266) is [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate?

The canonical SMILES for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate is CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(COC(=O)C3CCNC3)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate?

The InChIKey is MTIRRLQJNGVARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-15(2)32-24-10-20(21(28)13-31-24)18-9-22(30-12-18)25(34)33-23(16-4-3-5-19(27)8-16)14-36-26(35)17-6-7-29-11-17/h3-5,8-10,12-13,15,17,23,29-30H,6-7,11,14H2,1-2H3,(H,31,32)(H,33,34).

What are the key properties of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate?

[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate is sourced from PubChem (CID 137375266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).