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

C27H28F2N4O3 — CID 129271639

IUPAC2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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(C)O
InChIInChI=1S/C27H28F2N4O3/c1-16-4-5-19(32-25(34)17-6-7-30-23(11-17)27(3,28)29)12-21(16)18-10-22-24(31-14-18)26(2,35)13-20-15-36-9-8-33(20)22/h4-7,10-12,14,20,35H,8-9,13,15H2,1-3H3,(H,32,34)
InChIKeyWLPDATYVKCIGQQ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.63
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271639) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271639
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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(C)O
InChIInChI=1S/C27H28F2N4O3/c1-16-4-5-19(32-25(34)17-6-7-30-23(11-17)27(3,28)29)12-21(16)18-10-22-24(31-14-18)26(2,35)13-20-15-36-9-8-33(20)22/h4-7,10-12,14,20,35H,8-9,13,15H2,1-3H3,(H,32,34)
InChIKeyWLPDATYVKCIGQQ-UHFFFAOYSA-N
XLogP4.63
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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-methyl-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-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271639) is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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-methyl-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-methyl-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(C)O.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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 WLPDATYVKCIGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-4-5-19(32-25(34)17-6-7-30-23(11-17)27(3,28)29)12-21(16)18-10-22-24(31-14-18)26(2,35)13-20-15-36-9-8-33(20)22/h4-7,10-12,14,20,35H,8-9,13,15H2,1-3H3,(H,32,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-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-methyl-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 494.54 g/mol, XLogP of 4.63, 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-methyl-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 129271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).