2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C23H24F3N7O3 — CID 155700472

IUPAC2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1)N1CCCC/C1=N\[H]
InChIInChI=1S/C23H24F3N7O3/c24-23(25,26)13-36-22(35)32-9-7-14-11-29-17(10-15(14)12-32)21(34)31-19-6-3-4-16(30-19)20(28)33-8-2-1-5-18(33)27/h3-4,6,10-11,27-28H,1-2,5,7-9,12-13H2,(H,30,31,34)/b27-18+,28-20-
InChIKeyJVKDJTNXDXGRKE-DUTZIHGXSA-N
MW503.49 g/mol
LogP3.57
Rot. Bonds4

About 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 155700472) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID155700472
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1)N1CCCC/C1=N\[H]
InChIInChI=1S/C23H24F3N7O3/c24-23(25,26)13-36-22(35)32-9-7-14-11-29-17(10-15(14)12-32)21(34)31-19-6-3-4-16(30-19)20(28)33-8-2-1-5-18(33)27/h3-4,6,10-11,27-28H,1-2,5,7-9,12-13H2,(H,30,31,34)/b27-18+,28-20-
InChIKeyJVKDJTNXDXGRKE-DUTZIHGXSA-N
XLogP3.57
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 155700472) is 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1)N1CCCC/C1=N\[H].
What is the InChIKey of 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is JVKDJTNXDXGRKE-DUTZIHGXSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c24-23(25,26)13-36-22(35)32-9-7-14-11-29-17(10-15(14)12-32)21(34)31-19-6-3-4-16(30-19)20(28)33-8-2-1-5-18(33)27/h3-4,6,10-11,27-28H,1-2,5,7-9,12-13H2,(H,30,31,34)/b27-18+,28-20-.
What are the key properties of 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 503.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 155700472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).