(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C₃₇H₄₄N₁₀O₃ — CID 155081818

About (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 155081818) has the molecular formula C₃₇H₄₄N₁₀O₃ and a molecular weight of 676.83 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 155081818
• Molecular Formula: C₃₇H₄₄N₁₀O₃
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.36
• IUPAC Name: (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CCN(C(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
• InChI: InChI=1S/C37H44N10O3/c1-5-47(30-11-12-32-31(20-30)35(41-40-32)27-8-13-33(38-21-27)50-25(2)3)37(49)28-14-15-44(22-28)23-34(48)46-18-16-45(17-19-46)29-9-6-26(7-10-29)36-39-24-43(4)42-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,40,41)/t28-/m1/s1
• InChIKey: VVIRKICIPNGNSF-MUUNZHRXSA-N
• XLogP: 4.23
• TPSA: 128.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 155081818) is (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncn(C)n4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1.

What is the InChIKey of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The InChIKey is VVIRKICIPNGNSF-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H44N10O3/c1-5-47(30-11-12-32-31(20-30)35(41-40-32)27-8-13-33(38-21-27)50-25(2)3)37(49)28-14-15-44(22-28)23-34(48)46-18-16-45(17-19-46)29-9-6-26(7-10-29)36-39-24-43(4)42-36/h6-13,20-21,24-25,28H,5,14-19,22-23H2,1-4H3,(H,40,41)/t28-/m1/s1.

What are the key properties of (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

(3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 676.83 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155081818 — identifiers, structure, computed properties (public domain)

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