4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C77H88F3N19O5 — CID 158097155

About 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 158097155) has the molecular formula C77H88F3N19O5 and a molecular weight of 1416.67 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 158097155
• Molecular Formula: C77H88F3N19O5
• Molecular Weight: 1416.67 g/mol
• Exact Mass: 1415.72
• IUPAC Name: 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc(F)c(N2CCCC2)n1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)c(F)c5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C39H45FN10O2.C38H43F2N9O3/c1-44-25-45-36(43)28-6-4-26(5-7-28)27-12-18-48(19-13-27)34(51)23-47-20-14-39(24-47)15-21-50(38(39)52)29-8-10-32(41)30(22-29)35(42)33-11-9-31(40)37(46-33)49-16-2-3-17-49;1-23(2)52-31-8-5-26(19-29(31)40)34(42)35-30(41)7-9-32(46-35)49-17-13-38(37(49)51)12-16-47(21-38)20-33(50)48-14-10-24(11-15-48)25-4-6-27(28(39)18-25)36(43)45-22-44-3/h4-12,22,25,42H,2-3,13-21,23-24,41H2,1H3,(H2,43,44,45);4-10,18-19,22-23,42H,11-17,20-21,41H2,1-3H3,(H2,43,44,45)/b42-35-;42-34+/t39-;38-/m00/s1
• InChIKey: FOURAXDUBLQQNI-XJWBYLNQSA-N
• XLogP: 8.18
• TPSA: 327.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1416.67
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 158097155) is 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(F)c(N2CCCC2)n1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)c(F)c5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is FOURAXDUBLQQNI-XJWBYLNQSA-N. The full InChI is InChI=1S/C39H45FN10O2.C38H43F2N9O3/c1-44-25-45-36(43)28-6-4-26(5-7-28)27-12-18-48(19-13-27)34(51)23-47-20-14-39(24-47)15-21-50(38(39)52)29-8-10-32(41)30(22-29)35(42)33-11-9-31(40)37(46-33)49-16-2-3-17-49;1-23(2)52-31-8-5-26(19-29(31)40)34(42)35-30(41)7-9-32(46-35)49-17-13-38(37(49)51)12-16-47(21-38)20-33(50)48-14-10-24(11-15-48)25-4-6-27(28(39)18-25)36(43)45-22-44-3/h4-12,22,25,42H,2-3,13-21,23-24,41H2,1H3,(H2,43,44,45);4-10,18-19,22-23,42H,11-17,20-21,41H2,1-3H3,(H2,43,44,45)/b42-35-;42-34+/t39-;38-/m00/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 1416.67 g/mol, XLogP of 8.18, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoro-6-pyrrolidin-1-ylpyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 158097155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).