2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide

C27H28F2N4O3 — CID 129271911

IUPAC2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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)N1CCOCC1C(CO)C2
InChIInChI=1S/C27H28F2N4O3/c1-16-3-4-20(32-26(35)17-5-6-30-25(11-17)27(2,28)29)12-21(16)18-10-23-22(31-13-18)9-19(14-34)24-15-36-8-7-33(23)24/h3-6,10-13,19,24,34H,7-9,14-15H2,1-2H3,(H,32,35)
InChIKeyCTAJXKFOFSOHKM-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.19
Rot. Bonds5

About 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271911) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271911
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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)N1CCOCC1C(CO)C2
InChIInChI=1S/C27H28F2N4O3/c1-16-3-4-20(32-26(35)17-5-6-30-25(11-17)27(2,28)29)12-21(16)18-10-23-22(31-13-18)9-19(14-34)24-15-36-8-7-33(23)24/h3-6,10-13,19,24,34H,7-9,14-15H2,1-2H3,(H,32,35)
InChIKeyCTAJXKFOFSOHKM-UHFFFAOYSA-N
XLogP4.19
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 129271911) is 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[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)N1CCOCC1C(CO)C2.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is CTAJXKFOFSOHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-3-4-20(32-26(35)17-5-6-30-25(11-17)27(2,28)29)12-21(16)18-10-23-22(31-13-18)9-19(14-34)24-15-36-8-7-33(23)24/h3-6,10-13,19,24,34H,7-9,14-15H2,1-2H3,(H,32,35).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.19, 5 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-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).