3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine

C27H21F2N5 — CID 66805623

IUPAC3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine
SMILESFc1ccc(-n2c3c/c(=N\C4CCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1F
InChIInChI=1S/C27H21F2N5/c28-20-11-10-19(13-21(20)29)34-26-9-2-1-8-22(26)33-25-14-23(32-18-7-4-12-30-16-18)24(15-27(25)34)31-17-5-3-6-17/h1-2,4,7-17,32H,3,5-6H2/b31-24+
InChIKeyBQGTVOUHCQXNHO-QFMPWRQOSA-N
MW453.50 g/mol
LogP6.00
Rot. Bonds4

About 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine

3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine (PubChem CID 66805623) has the molecular formula C27H21F2N5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine.

Molecular Properties

Compound Name3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine
PubChem CID66805623
Molecular FormulaC27H21F2N5
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine
SMILESFc1ccc(-n2c3c/c(=N\C4CCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1F
InChIInChI=1S/C27H21F2N5/c28-20-11-10-19(13-21(20)29)34-26-9-2-1-8-22(26)33-25-14-23(32-18-7-4-12-30-16-18)24(15-27(25)34)31-17-5-3-6-17/h1-2,4,7-17,32H,3,5-6H2/b31-24+
InChIKeyBQGTVOUHCQXNHO-QFMPWRQOSA-N
XLogP6.00
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.00
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 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine?
The IUPAC name of 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine (CID 66805623) is 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine.
What is the SMILES notation for 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine?
The canonical SMILES for 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine is Fc1ccc(-n2c3c/c(=N\C4CCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1F.
What is the InChIKey of 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine?
The InChIKey is BQGTVOUHCQXNHO-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H21F2N5/c28-20-11-10-19(13-21(20)29)34-26-9-2-1-8-22(26)33-25-14-23(32-18-7-4-12-30-16-18)24(15-27(25)34)31-17-5-3-6-17/h1-2,4,7-17,32H,3,5-6H2/b31-24+.
What are the key properties of 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine?
3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine has a molecular weight of 453.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylimino-5-(3,4-difluorophenyl)-N-pyridin-3-ylphenazin-2-amine is sourced from PubChem (CID 66805623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).