2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide

C27H25F5N4O3 — CID 129271630

IUPAC2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F
InChIInChI=1S/C27H25F5N4O3/c1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21/h3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37)
InChIKeyFVAONRGLAKERHG-UHFFFAOYSA-N
MW548.51 g/mol
LogP5.17
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271630) has the molecular formula C27H25F5N4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271630
Molecular FormulaC27H25F5N4O3
Molecular Weight548.51 g/mol
Exact Mass548.18
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F
InChIInChI=1S/C27H25F5N4O3/c1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21/h3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37)
InChIKeyFVAONRGLAKERHG-UHFFFAOYSA-N
XLogP5.17
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 129271630) is 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is FVAONRGLAKERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O3/c1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21/h3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).