6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

C17H15ClF3N5O — CID 89050889

IUPAC6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
SMILES[H]/N=C/c1c(N)ncc2c1CCN(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C17H15ClF3N5O/c18-13-5-10(17(19,20)21)1-2-14(13)25-16(27)26-4-3-11-9(8-26)7-24-15(23)12(11)6-22/h1-2,5-7,22H,3-4,8H2,(H2,23,24)(H,25,27)/b22-6+
InChIKeyGEVTXAHFLRXINJ-GEVRCRHISA-N
MW397.79 g/mol
LogP3.92
Rot. Bonds2

About 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 89050889) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
PubChem CID89050889
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
SMILES[H]/N=C/c1c(N)ncc2c1CCN(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C17H15ClF3N5O/c18-13-5-10(17(19,20)21)1-2-14(13)25-16(27)26-4-3-11-9(8-26)7-24-15(23)12(11)6-22/h1-2,5-7,22H,3-4,8H2,(H2,23,24)(H,25,27)/b22-6+
InChIKeyGEVTXAHFLRXINJ-GEVRCRHISA-N
XLogP3.92
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (CID 89050889) is 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is [H]/N=C/c1c(N)ncc2c1CCN(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?
The InChIKey is GEVTXAHFLRXINJ-GEVRCRHISA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c18-13-5-10(17(19,20)21)1-2-14(13)25-16(27)26-4-3-11-9(8-26)7-24-15(23)12(11)6-22/h1-2,5-7,22H,3-4,8H2,(H2,23,24)(H,25,27)/b22-6+.
What are the key properties of 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?
6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 397.79 g/mol, XLogP of 3.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methanimidoyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 89050889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).