5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide

C21H15ClF2N4O — CID 156861575

IUPAC5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESO=C(NCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClF2N4O/c22-13-2-1-3-14(9-13)27-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)28-20)21(29)26-11-19(23)24/h1-10,19H,11H2,(H,26,29)(H,27,28)
InChIKeyVTHMSXDDVVUMIV-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.17
Rot. Bonds5

About 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide

5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 156861575) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID156861575
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide
SMILESO=C(NCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClF2N4O/c22-13-2-1-3-14(9-13)27-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)28-20)21(29)26-11-19(23)24/h1-10,19H,11H2,(H,26,29)(H,27,28)
InChIKeyVTHMSXDDVVUMIV-UHFFFAOYSA-N
XLogP5.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide (CID 156861575) is 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide is O=C(NCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is VTHMSXDDVVUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c22-13-2-1-3-14(9-13)27-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)28-20)21(29)26-11-19(23)24/h1-10,19H,11H2,(H,26,29)(H,27,28).
What are the key properties of 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide?
5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-N-(2,2-difluoroethyl)benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 156861575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).