2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C21H21F3N8O4 — CID 142483649

About 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 142483649) has the molecular formula C21H21F3N8O4 and a molecular weight of 506.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
• PubChem CID: 142483649
• Molecular Formula: C21H21F3N8O4
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
• SMILES: C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1
• InChI: InChI=1S/C21H21F3N8O4/c1-12(10-33)32-18(28-29-30-32)15-3-2-4-17(26-15)27-19(34)16-7-14-9-31(6-5-13(14)8-25-16)20(35)36-11-21(22,23)24/h2-4,7-8,12,33H,5-6,9-11H2,1H3,(H,26,27,34)/t12-/m1/s1
• InChIKey: KUKPUNMKPJJRBA-GFCCVEGCSA-N
• XLogP: 1.99
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 142483649) is 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1.

What is the InChIKey of 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

The InChIKey is KUKPUNMKPJJRBA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N8O4/c1-12(10-33)32-18(28-29-30-32)15-3-2-4-17(26-15)27-19(34)16-7-14-9-31(6-5-13(14)8-25-16)20(35)36-11-21(22,23)24/h2-4,7-8,12,33H,5-6,9-11H2,1H3,(H,26,27,34)/t12-/m1/s1.

What are the key properties of 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?

2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 506.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 142483649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).