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

C39H45FN8O3 — CID 153218871

IUPAC4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C39H45FN8O3/c1-25(2)51-32-11-10-30(21-31(32)40)35(41)36-26(3)5-12-33(45-36)48-20-16-39(38(48)50)15-19-46(23-39)22-34(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37(42)44-24-43-4/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3,(H2,42,43,44)/b41-35+/t39-/m0/s1
InChIKeyWNGGNRXSMRYKOD-KGTOGKBQSA-N
MW692.84 g/mol
LogP4.84
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 153218871) has the molecular formula C39H45FN8O3 and a molecular weight of 692.84 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID153218871
Molecular FormulaC39H45FN8O3
Molecular Weight692.84 g/mol
Exact Mass692.36
IUPAC Name4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C39H45FN8O3/c1-25(2)51-32-11-10-30(21-31(32)40)35(41)36-26(3)5-12-33(45-36)48-20-16-39(38(48)50)15-19-46(23-39)22-34(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37(42)44-24-43-4/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3,(H2,42,43,44)/b41-35+/t39-/m0/s1
InChIKeyWNGGNRXSMRYKOD-KGTOGKBQSA-N
XLogP4.84
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 67981901
US9656959, Example 11
CID 57404707
US9656959, Example 102
CID 57406786
US10934304, Example 21
CID 145165621
US10934304, Example 82
CID 146412187
US10934304, Example 77
CID 147555047
US10934304, Example 89
CID 154586743
US10934304, Example 63
CID 154586757
US10934304, Example 67
CID 154586770
US10934304, Example 84
CID 154586806
US10934304, Example 71
CID 154586810

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 153218871) is 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C.
What is the InChIKey of 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is WNGGNRXSMRYKOD-KGTOGKBQSA-N. The full InChI is InChI=1S/C39H45FN8O3/c1-25(2)51-32-11-10-30(21-31(32)40)35(41)36-26(3)5-12-33(45-36)48-20-16-39(38(48)50)15-19-46(23-39)22-34(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37(42)44-24-43-4/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3,(H2,42,43,44)/b41-35+/t39-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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 692.84 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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 153218871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).