6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

C34H39FN10O2 — CID 149462898

IUPAC6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C34H39FN10O2/c1-23-3-9-28(41-31(23)30(36)24-4-7-26(35)8-5-24)45-14-12-34(33(45)47)11-13-42(21-34)20-29(46)44-17-15-43(16-18-44)27-10-6-25(19-39-27)32(37)40-22-38-2/h3-10,19,22,36H,11-18,20-21H2,1-2H3,(H2,37,38,40)/b36-30+/t34-/m0/s1
InChIKeyYZVVSVCZPAGQFQ-YLLJTGMASA-N
MW638.75 g/mol
LogP2.48
Rot. Bonds8

About 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (PubChem CID 149462898) has the molecular formula C34H39FN10O2 and a molecular weight of 638.75 g/mol. Its IUPAC name is 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
PubChem CID149462898
Molecular FormulaC34H39FN10O2
Molecular Weight638.75 g/mol
Exact Mass638.32
IUPAC Name6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C34H39FN10O2/c1-23-3-9-28(41-31(23)30(36)24-4-7-26(35)8-5-24)45-14-12-34(33(45)47)11-13-42(21-34)20-29(46)44-17-15-43(16-18-44)27-10-6-25(19-39-27)32(37)40-22-38-2/h3-10,19,22,36H,11-18,20-21H2,1-2H3,(H2,37,38,40)/b36-30+/t34-/m0/s1
InChIKeyYZVVSVCZPAGQFQ-YLLJTGMASA-N
XLogP2.48
TPSA147.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The IUPAC name of 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (CID 149462898) is 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is [H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1C.
What is the InChIKey of 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The InChIKey is YZVVSVCZPAGQFQ-YLLJTGMASA-N. The full InChI is InChI=1S/C34H39FN10O2/c1-23-3-9-28(41-31(23)30(36)24-4-7-26(35)8-5-24)45-14-12-34(33(45)47)11-13-42(21-34)20-29(46)44-17-15-43(16-18-44)27-10-6-25(19-39-27)32(37)40-22-38-2/h3-10,19,22,36H,11-18,20-21H2,1-2H3,(H2,37,38,40)/b36-30+/t34-/m0/s1.
What are the key properties of 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide has a molecular weight of 638.75 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(5S)-2-[6-(4-fluorobenzenecarboximidoyl)-5-methyl-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 149462898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).