1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium

C36H36F3N8O3+ — CID 145165484

IUPAC1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium
SMILES[H]/N=C(\OC(C)=[NH2+])c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C(F)(F)F)c7)c6c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C36H35F3N8O3/c1-22(40)50-33(41)25-4-2-23(3-5-25)24-9-14-46(15-10-24)31(48)20-45-16-11-35(21-45)12-17-47(34(35)49)27-6-7-29-28(19-27)32(44-43-29)26-8-13-42-30(18-26)36(37,38)39/h2-9,13,18-19,40-41H,10-12,14-17,20-21H2,1H3,(H,43,44)/p+1/b40-22?,41-33-/t35-/m0/s1
InChIKeyFKLDOCPLIOVHIU-PYUAWPRDSA-O
MW685.73 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium

1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium (PubChem CID 145165484) has the molecular formula C36H36F3N8O3+ and a molecular weight of 685.73 g/mol. Its IUPAC name is 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium.

Molecular Properties

Compound Name1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium
PubChem CID145165484
Molecular FormulaC36H36F3N8O3+
Molecular Weight685.73 g/mol
Exact Mass685.29
IUPAC Name1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium
SMILES[H]/N=C(\OC(C)=[NH2+])c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C(F)(F)F)c7)c6c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C36H35F3N8O3/c1-22(40)50-33(41)25-4-2-23(3-5-25)24-9-14-46(15-10-24)31(48)20-45-16-11-35(21-45)12-17-47(34(35)49)27-6-7-29-28(19-27)32(44-43-29)26-8-13-42-30(18-26)36(37,38)39/h2-9,13,18-19,40-41H,10-12,14-17,20-21H2,1H3,(H,43,44)/p+1/b40-22?,41-33-/t35-/m0/s1
InChIKeyFKLDOCPLIOVHIU-PYUAWPRDSA-O
XLogP3.91
TPSA144.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.73
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium?
The IUPAC name of 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium (CID 145165484) is 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium.
What is the SMILES notation for 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium?
The canonical SMILES for 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium is [H]/N=C(\OC(C)=[NH2+])c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C(F)(F)F)c7)c6c5)C4=O)C3)CC2)cc1.
What is the InChIKey of 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium?
The InChIKey is FKLDOCPLIOVHIU-PYUAWPRDSA-O. The full InChI is InChI=1S/C36H35F3N8O3/c1-22(40)50-33(41)25-4-2-23(3-5-25)24-9-14-46(15-10-24)31(48)20-45-16-11-35(21-45)12-17-47(34(35)49)27-6-7-29-28(19-27)32(44-43-29)26-8-13-42-30(18-26)36(37,38)39/h2-9,13,18-19,40-41H,10-12,14-17,20-21H2,1H3,(H,43,44)/p+1/b40-22?,41-33-/t35-/m0/s1.
What are the key properties of 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium?
1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium has a molecular weight of 685.73 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[(5S)-1-oxo-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidoyl]oxyethylideneazanium is sourced from PubChem (CID 145165484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).