(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C38H45F2N9O3 — CID 134415437

About (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415437) has the molecular formula C38H45F2N9O3 and a molecular weight of 713.83 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 134415437
• Molecular Formula: C38H45F2N9O3
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.36
• IUPAC Name: (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)c(F)c4)CC3)C2)ccc1N
• InChI: InChI=1S/C38H45F2N9O3/c1-5-49(33-11-9-31(41)36(46-33)35(42)26-7-10-32(30(40)19-26)52-23(2)3)38(51)27-12-15-47(20-27)21-34(50)48-16-13-24(14-17-48)25-6-8-28(29(39)18-25)37(43)45-22-44-4/h6-11,13,18-19,22-23,27,42H,5,12,14-17,20-21,41H2,1-4H3,(H2,43,44,45)/b42-35+/t27-/m1/s1
• InChIKey: GBKWLAVOKZOYOY-NPMHVQFJSA-N
• XLogP: 4.50
• TPSA: 166.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415437) is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)c(F)c4)CC3)C2)ccc1N.

What is the InChIKey of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is GBKWLAVOKZOYOY-NPMHVQFJSA-N. The full InChI is InChI=1S/C38H45F2N9O3/c1-5-49(33-11-9-31(41)36(46-33)35(42)26-7-10-32(30(40)19-26)52-23(2)3)38(51)27-12-15-47(20-27)21-34(50)48-16-13-24(14-17-48)25-6-8-28(29(39)18-25)37(43)45-22-44-4/h6-11,13,18-19,22-23,27,42H,5,12,14-17,20-21,41H2,1-4H3,(H2,43,44,45)/b42-35+/t27-/m1/s1.

What are the key properties of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 713.83 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[3-fluoro-4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).