3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide

C31H36ClN7O3 — CID 175103902

About 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide

3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide (PubChem CID 175103902) has the molecular formula C31H36ClN7O3 and a molecular weight of 590.13 g/mol. Its IUPAC name is 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide
• PubChem CID: 175103902
• Molecular Formula: C31H36ClN7O3
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.26
• IUPAC Name: 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide
• SMILES: CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(Cl)cc3C#N)C[C@H]2CC)=C(C(=O)N[C@@H]2CCNC2)N1
• InChI: InChI=1S/C31H36ClN7O3/c1-3-25-20-38(30(41)26-8-7-23(32)16-21(26)17-33)14-15-39(25)27-9-11-31(42-4-2,22-6-5-12-34-18-22)37-28(27)29(40)36-24-10-13-35-19-24/h5-9,11-12,16,18,24-25,35,37H,3-4,10,13-15,19-20H2,1-2H3,(H,36,40)/t24-,25-,31?/m1/s1
• InChIKey: JYHUFDYYYJYBQS-FSLAYEISSA-N
• XLogP: 2.88
• TPSA: 122.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The IUPAC name of 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide (CID 175103902) is 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide.

What is the SMILES notation for 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The canonical SMILES for 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide is CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(Cl)cc3C#N)C[C@H]2CC)=C(C(=O)N[C@@H]2CCNC2)N1.

What is the InChIKey of 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

The InChIKey is JYHUFDYYYJYBQS-FSLAYEISSA-N. The full InChI is InChI=1S/C31H36ClN7O3/c1-3-25-20-38(30(41)26-8-7-23(32)16-21(26)17-33)14-15-39(25)27-9-11-31(42-4-2,22-6-5-12-34-18-22)37-28(27)29(40)36-24-10-13-35-19-24/h5-9,11-12,16,18,24-25,35,37H,3-4,10,13-15,19-20H2,1-2H3,(H,36,40)/t24-,25-,31?/m1/s1.

What are the key properties of 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide?

3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide has a molecular weight of 590.13 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-6-ethoxy-6-pyridin-3-yl-N-[(3R)-pyrrolidin-3-yl]-1H-pyridine-2-carboxamide is sourced from PubChem (CID 175103902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).