(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C33H42N12O3S — CID 142319867

About (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 142319867) has the molecular formula C33H42N12O3S and a molecular weight of 686.85 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 142319867
• Molecular Formula: C33H42N12O3S
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.32
• IUPAC Name: (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ncc(-c5ncn(C)n5)s4)CC3)C2)ccc1N
• InChI: InChI=1S/C33H42N12O3S/c1-5-45(26-8-7-24(34)30(39-26)29(35)22-6-9-27(36-16-22)48-21(2)3)32(47)23-10-11-42(18-23)19-28(46)43-12-14-44(15-13-43)33-37-17-25(49-33)31-38-20-41(4)40-31/h6-9,16-17,20-21,23,35H,5,10-15,18-19,34H2,1-4H3/b35-29+/t23-/m1/s1
• InChIKey: KJMZHUUXSRZHJG-OPCLNLIBSA-N
• XLogP: 2.54
• TPSA: 175.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 142319867) is (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ncc(-c5ncn(C)n5)s4)CC3)C2)ccc1N.

What is the InChIKey of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is KJMZHUUXSRZHJG-OPCLNLIBSA-N. The full InChI is InChI=1S/C33H42N12O3S/c1-5-45(26-8-7-24(34)30(39-26)29(35)22-6-9-27(36-16-22)48-21(2)3)32(47)23-10-11-42(18-23)19-28(46)43-12-14-44(15-13-43)33-37-17-25(49-33)31-38-20-41(4)40-31/h6-9,16-17,20-21,23,35H,5,10-15,18-19,34H2,1-4H3/b35-29+/t23-/m1/s1.

What are the key properties of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 686.85 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142319867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).