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

C38H43F2N9O3 — CID 154586764

IUPAC4-[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
SMILES[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
InChIInChI=1S/C38H43F2N9O3/c1-23(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/h4-10,18-19,22-23,42H,11-17,20-21,41H2,1-3H3,(H2,43,44,45)/b42-34+/t38-/m0/s1
InChIKeyMJGMXLSXBQZKPT-HSWKMYQXSA-N
MW711.82 g/mol
LogP4.25
Rot. Bonds10

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-[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 (PubChem CID 154586764) has the molecular formula C38H43F2N9O3 and a molecular weight of 711.82 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.

Molecular Properties

Compound Name4-[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
PubChem CID154586764
Molecular FormulaC38H43F2N9O3
Molecular Weight711.82 g/mol
Exact Mass711.35
IUPAC Name4-[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
SMILES[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
InChIInChI=1S/C38H43F2N9O3/c1-23(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/h4-10,18-19,22-23,42H,11-17,20-21,41H2,1-3H3,(H2,43,44,45)/b42-34+/t38-/m0/s1
InChIKeyMJGMXLSXBQZKPT-HSWKMYQXSA-N
XLogP4.25
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.82
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 154586764) 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.
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?
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 is [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?
The InChIKey is MJGMXLSXBQZKPT-HSWKMYQXSA-N. The full InChI is InChI=1S/C38H43F2N9O3/c1-23(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/h4-10,18-19,22-23,42H,11-17,20-21,41H2,1-3H3,(H2,43,44,45)/b42-34+/t38-/m0/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-[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 has a molecular weight of 711.82 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 154586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).