1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one

C30H26F3N5O — CID 160716464

IUPAC1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C(C)C)cn1
InChIInChI=1S/C30H26F3N5O/c1-18(2)35-26-16-29-27(15-25(26)36-22-11-10-21(34-17-22)14-19(3)39)37-24-6-4-5-7-28(24)38(29)23-12-8-20(9-13-23)30(31,32)33/h4-13,15-18,36H,14H2,1-3H3/b35-26+
InChIKeyRSNORYIKSUXWMS-MDAYZVFASA-N
MW529.57 g/mol
LogP6.73
Rot. Bonds6

About 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one

1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one (PubChem CID 160716464) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one
PubChem CID160716464
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C(C)C)cn1
InChIInChI=1S/C30H26F3N5O/c1-18(2)35-26-16-29-27(15-25(26)36-22-11-10-21(34-17-22)14-19(3)39)37-24-6-4-5-7-28(24)38(29)23-12-8-20(9-13-23)30(31,32)33/h4-13,15-18,36H,14H2,1-3H3/b35-26+
InChIKeyRSNORYIKSUXWMS-MDAYZVFASA-N
XLogP6.73
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one (CID 160716464) is 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one is CC(=O)Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C(C)C)cn1.
What is the InChIKey of 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one?
The InChIKey is RSNORYIKSUXWMS-MDAYZVFASA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-18(2)35-26-16-29-27(15-25(26)36-22-11-10-21(34-17-22)14-19(3)39)37-24-6-4-5-7-28(24)38(29)23-12-8-20(9-13-23)30(31,32)33/h4-13,15-18,36H,14H2,1-3H3/b35-26+.
What are the key properties of 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one?
1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one has a molecular weight of 529.57 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-propan-2-ylimino-5-[4-(trifluoromethyl)phenyl]phenazin-2-yl]amino]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 160716464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).