8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H22ClF3N6O — CID 146863343

IUPAC8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC/N=C/C(=CN)c1ccc(-c2cncc(Cl)c2N2CCC3(CC2)C(=O)NN=C3C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N6O/c1-29-11-16(10-28)14-2-4-15(5-3-14)17-12-30-13-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)31-32-21(22)34/h2-5,10-13H,6-9,28H2,1H3,(H,32,34)/b16-10?,29-11+
InChIKeyNBBDBOHPASKZJL-LDUNCOKTSA-N
MW490.92 g/mol
LogP4.04
Rot. Bonds4

About 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 146863343) has the molecular formula C23H22ClF3N6O and a molecular weight of 490.92 g/mol. Its IUPAC name is 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID146863343
Molecular FormulaC23H22ClF3N6O
Molecular Weight490.92 g/mol
Exact Mass490.15
IUPAC Name8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC/N=C/C(=CN)c1ccc(-c2cncc(Cl)c2N2CCC3(CC2)C(=O)NN=C3C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N6O/c1-29-11-16(10-28)14-2-4-15(5-3-14)17-12-30-13-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)31-32-21(22)34/h2-5,10-13H,6-9,28H2,1H3,(H,32,34)/b16-10?,29-11+
InChIKeyNBBDBOHPASKZJL-LDUNCOKTSA-N
XLogP4.04
TPSA95.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 146863343) is 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is C/N=C/C(=CN)c1ccc(-c2cncc(Cl)c2N2CCC3(CC2)C(=O)NN=C3C(F)(F)F)cc1.
What is the InChIKey of 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NBBDBOHPASKZJL-LDUNCOKTSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c1-29-11-16(10-28)14-2-4-15(5-3-14)17-12-30-13-18(24)19(17)33-8-6-22(7-9-33)20(23(25,26)27)31-32-21(22)34/h2-5,10-13H,6-9,28H2,1H3,(H,32,34)/b16-10?,29-11+.
What are the key properties of 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 490.92 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 146863343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).