N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

C27H26F4N4O4 — CID 129272308

IUPACN-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1C[C@H]2OCCO
InChIInChI=1S/C27H26F4N4O4/c1-15-2-3-17(34-26(37)19-4-5-32-25(23(19)28)27(29,30)31)11-20(15)16-10-21-24(33-13-16)22(39-9-7-36)12-18-14-38-8-6-35(18)21/h2-5,10-11,13,18,22,36H,6-9,12,14H2,1H3,(H,34,37)/t18-,22-/m1/s1
InChIKeyARGDPIIBNZQOFR-XMSQKQJNSA-N
MW546.52 g/mol
LogP4.52
Rot. Bonds6

About N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129272308) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129272308
Molecular FormulaC27H26F4N4O4
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC NameN-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1C[C@H]2OCCO
InChIInChI=1S/C27H26F4N4O4/c1-15-2-3-17(34-26(37)19-4-5-32-25(23(19)28)27(29,30)31)11-20(15)16-10-21-24(33-13-16)22(39-9-7-36)12-18-14-38-8-6-35(18)21/h2-5,10-11,13,18,22,36H,6-9,12,14H2,1H3,(H,34,37)/t18-,22-/m1/s1
InChIKeyARGDPIIBNZQOFR-XMSQKQJNSA-N
XLogP4.52
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129272308) is N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1C[C@H]2OCCO.
What is the InChIKey of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ARGDPIIBNZQOFR-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-15-2-3-17(34-26(37)19-4-5-32-25(23(19)28)27(29,30)31)11-20(15)16-10-21-24(33-13-16)22(39-9-7-36)12-18-14-38-8-6-35(18)21/h2-5,10-11,13,18,22,36H,6-9,12,14H2,1H3,(H,34,37)/t18-,22-/m1/s1.
What are the key properties of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129272308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).