2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide

C23H24F3N5O — CID 170641687

IUPAC2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C(C)(c1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C23H24F3N5O/c1-22(15-6-3-7-15,20(28)29(2)14-27)16-8-4-9-17(12-16)31-13-19-18(23(24,25)26)10-5-11-30(19)21(31)32/h4-5,8-15,27-28H,3,6-7H2,1-2H3/b27-14+,28-20-
InChIKeyCXGPDJYXWDMZLD-HOSIGIFMSA-N
MW443.47 g/mol
LogP4.68
Rot. Bonds5

About 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide

2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide (PubChem CID 170641687) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide.

Molecular Properties

Compound Name2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide
PubChem CID170641687
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C(C)(c1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C23H24F3N5O/c1-22(15-6-3-7-15,20(28)29(2)14-27)16-8-4-9-17(12-16)31-13-19-18(23(24,25)26)10-5-11-30(19)21(31)32/h4-5,8-15,27-28H,3,6-7H2,1-2H3/b27-14+,28-20-
InChIKeyCXGPDJYXWDMZLD-HOSIGIFMSA-N
XLogP4.68
TPSA77.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide?
The IUPAC name of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide (CID 170641687) is 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide.
What is the SMILES notation for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide?
The canonical SMILES for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide is [H]/N=C(\N(C)/C=N/[H])C(C)(c1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide?
The InChIKey is CXGPDJYXWDMZLD-HOSIGIFMSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-22(15-6-3-7-15,20(28)29(2)14-27)16-8-4-9-17(12-16)31-13-19-18(23(24,25)26)10-5-11-30(19)21(31)32/h4-5,8-15,27-28H,3,6-7H2,1-2H3/b27-14+,28-20-.
What are the key properties of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide?
2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide has a molecular weight of 443.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]propanimidamide is sourced from PubChem (CID 170641687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).