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

C22H22F3N7O4 — CID 142483637

IUPAC2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESC[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1
InChIInChI=1S/C22H22F3N7O4/c1-13(10-33)32-12-27-30-19(32)16-3-2-4-18(28-16)29-20(34)17-7-15-9-31(6-5-14(15)8-26-17)21(35)36-11-22(23,24)25/h2-4,7-8,12-13,33H,5-6,9-11H2,1H3,(H,28,29,34)/t13-/m1/s1
InChIKeyUURVRORKYUUSMW-CYBMUJFWSA-N
MW505.46 g/mol
LogP2.60
Rot. Bonds6

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

2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 142483637) has the molecular formula C22H22F3N7O4 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID142483637
Molecular FormulaC22H22F3N7O4
Molecular Weight505.46 g/mol
Exact Mass505.17
IUPAC Name2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESC[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CCN(C(=O)OCC(F)(F)F)C3)n1
InChIInChI=1S/C22H22F3N7O4/c1-13(10-33)32-12-27-30-19(32)16-3-2-4-18(28-16)29-20(34)17-7-15-9-31(6-5-14(15)8-26-17)21(35)36-11-22(23,24)25/h2-4,7-8,12-13,33H,5-6,9-11H2,1H3,(H,28,29,34)/t13-/m1/s1
InChIKeyUURVRORKYUUSMW-CYBMUJFWSA-N
XLogP2.60
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 142483637) is 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-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-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is C[C@H](CO)n1cnnc1-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-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is UURVRORKYUUSMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F3N7O4/c1-13(10-33)32-12-27-30-19(32)16-3-2-4-18(28-16)29-20(34)17-7-15-9-31(6-5-14(15)8-26-17)21(35)36-11-22(23,24)25/h2-4,7-8,12-13,33H,5-6,9-11H2,1H3,(H,28,29,34)/t13-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 505.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 142483637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).