5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine

C27H23ClFN5 — CID 66805789

IUPAC5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine
SMILESCc1ccc(Nc2cc3nc4ccc(F)cc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C(C)C)cn1
InChIInChI=1S/C27H23ClFN5/c1-16(2)31-24-14-27-25(13-23(24)32-20-8-4-17(3)30-15-20)33-22-11-7-19(29)12-26(22)34(27)21-9-5-18(28)6-10-21/h4-16,32H,1-3H3/b31-24+
InChIKeySSVCGRUTPUMTIR-QFMPWRQOSA-N
MW471.97 g/mol
LogP6.68
Rot. Bonds4

About 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine

5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine (PubChem CID 66805789) has the molecular formula C27H23ClFN5 and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine
PubChem CID66805789
Molecular FormulaC27H23ClFN5
Molecular Weight471.97 g/mol
Exact Mass471.16
IUPAC Name5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine
SMILESCc1ccc(Nc2cc3nc4ccc(F)cc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C(C)C)cn1
InChIInChI=1S/C27H23ClFN5/c1-16(2)31-24-14-27-25(13-23(24)32-20-8-4-17(3)30-15-20)33-22-11-7-19(29)12-26(22)34(27)21-9-5-18(28)6-10-21/h4-16,32H,1-3H3/b31-24+
InChIKeySSVCGRUTPUMTIR-QFMPWRQOSA-N
XLogP6.68
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine (CID 66805789) is 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine is Cc1ccc(Nc2cc3nc4ccc(F)cc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C(C)C)cn1.
What is the InChIKey of 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine?
The InChIKey is SSVCGRUTPUMTIR-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H23ClFN5/c1-16(2)31-24-14-27-25(13-23(24)32-20-8-4-17(3)30-15-20)33-22-11-7-19(29)12-26(22)34(27)21-9-5-18(28)6-10-21/h4-16,32H,1-3H3/b31-24+.
What are the key properties of 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine?
5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine has a molecular weight of 471.97 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-fluoro-N-(6-methyl-3-pyridinyl)-3-propan-2-yliminophenazin-2-amine is sourced from PubChem (CID 66805789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).