4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H38F3N9O2 — CID 146412294

IUPAC4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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(\c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1cnccc1C(F)(F)F
InChIInChI=1S/C36H38F3N9O2/c1-43-22-45-33(42)25-4-2-23(3-5-25)24-9-14-47(15-10-24)31(49)20-46-16-11-35(21-46)12-17-48(34(35)50)26-6-7-30(40)27(18-26)32(41)28-19-44-13-8-29(28)36(37,38)39/h2-9,13,18-19,22,41H,10-12,14-17,20-21,40H2,1H3,(H2,42,43,45)/b41-32+/t35-/m0/s1
InChIKeyIUVDFJGNJDJGMC-ABNBZMLMSA-N
MW685.76 g/mol
LogP4.21
Rot. Bonds8

About 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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 146412294) has the molecular formula C36H38F3N9O2 and a molecular weight of 685.76 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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 Name4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID146412294
Molecular FormulaC36H38F3N9O2
Molecular Weight685.76 g/mol
Exact Mass685.31
IUPAC Name4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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(\c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1cnccc1C(F)(F)F
InChIInChI=1S/C36H38F3N9O2/c1-43-22-45-33(42)25-4-2-23(3-5-25)24-9-14-47(15-10-24)31(49)20-46-16-11-35(21-46)12-17-48(34(35)50)26-6-7-30(40)27(18-26)32(41)28-19-44-13-8-29(28)36(37,38)39/h2-9,13,18-19,22,41H,10-12,14-17,20-21,40H2,1H3,(H2,42,43,45)/b41-32+/t35-/m0/s1
InChIKeyIUVDFJGNJDJGMC-ABNBZMLMSA-N
XLogP4.21
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.76
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-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

US10934304, Example 12
CID 146876896
US10934304, Example 50
CID 147723118
US10934304, Example 56
CID 154586784
US10934304, Example 57
CID 154968101
(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140075
US10934304, Example 20
CID 147296563
1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 68963235
3,4-dimethyl-1-phenyl-N-[1-(2-pyridin-2-ylacetyl)-2,3-dihydroindol-5-yl]-4-(trifluoromethyl)cyclohexa-2,5-diene-1-carboxamide
CID 69857473
1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one
CID 123754508
(3R)-N-[4-amino-3-(3-fluoropyridine-4-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 134415410
(3R)-N-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 134415417
(3R)-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 134415421

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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-[4-amino-3-[4-(trifluoromethyl)pyridine-3-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 146412294) is 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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(\c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N)c1cnccc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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 IUVDFJGNJDJGMC-ABNBZMLMSA-N. The full InChI is InChI=1S/C36H38F3N9O2/c1-43-22-45-33(42)25-4-2-23(3-5-25)24-9-14-47(15-10-24)31(49)20-46-16-11-35(21-46)12-17-48(34(35)50)26-6-7-30(40)27(18-26)32(41)28-19-44-13-8-29(28)36(37,38)39/h2-9,13,18-19,22,41H,10-12,14-17,20-21,40H2,1H3,(H2,42,43,45)/b41-32+/t35-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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 685.76 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[4-amino-3-[4-(trifluoromethyl)pyridine-3-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 146412294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).