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

C37H46F3N9O2 — CID 146876896

IUPAC4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H46F3N9O2/c1-44-24-45-34(43)28-4-2-25(3-5-28)26-10-16-48(17-11-26)32(50)21-47-18-12-36(22-47)13-19-49(35(36)51)29-6-7-31(41)30(20-29)33(42)27-8-14-46(15-9-27)23-37(38,39)40/h2-7,10,20,24,27,42H,8-9,11-19,21-23,41H2,1H3,(H2,43,44,45)/b42-33+/t36-/m0/s1
InChIKeySQRORRZLXCFBBE-NNFCRXHCSA-N
MW705.83 g/mol
LogP4.02
Rot. Bonds9

About 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-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 146876896) has the molecular formula C37H46F3N9O2 and a molecular weight of 705.83 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID146876896
Molecular FormulaC37H46F3N9O2
Molecular Weight705.83 g/mol
Exact Mass705.37
IUPAC Name4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H46F3N9O2/c1-44-24-45-34(43)28-4-2-25(3-5-28)26-10-16-48(17-11-26)32(50)21-47-18-12-36(22-47)13-19-49(35(36)51)29-6-7-31(41)30(20-29)33(42)27-8-14-46(15-9-27)23-37(38,39)40/h2-7,10,20,24,27,42H,8-9,11-19,21-23,41H2,1H3,(H2,43,44,45)/b42-33+/t36-/m0/s1
InChIKeySQRORRZLXCFBBE-NNFCRXHCSA-N
XLogP4.02
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.83
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 146876896) is 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-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)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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 SQRORRZLXCFBBE-NNFCRXHCSA-N. The full InChI is InChI=1S/C37H46F3N9O2/c1-44-24-45-34(43)28-4-2-25(3-5-28)26-10-16-48(17-11-26)32(50)21-47-18-12-36(22-47)13-19-49(35(36)51)29-6-7-31(41)30(20-29)33(42)27-8-14-46(15-9-27)23-37(38,39)40/h2-7,10,20,24,27,42H,8-9,11-19,21-23,41H2,1H3,(H2,43,44,45)/b42-33+/t36-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-[1-(2,2,2-trifluoroethyl)piperidine-4-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-[1-(2,2,2-trifluoroethyl)piperidine-4-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 705.83 g/mol, XLogP of 4.02, 9 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-[1-(2,2,2-trifluoroethyl)piperidine-4-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 146876896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).