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

C29H32F2N4O3 — CID 129271706

IUPACN-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](C(C)(C)O)C2
InChIInChI=1S/C29H32F2N4O3/c1-17-5-6-20(34-27(36)18-7-8-32-26(12-18)29(4,30)31)13-21(17)19-11-24-23(33-15-19)14-22(28(2,3)37)25-16-38-10-9-35(24)25/h5-8,11-13,15,22,25,37H,9-10,14,16H2,1-4H3,(H,34,36)/t22-,25+/m0/s1
InChIKeyLNVZAONUEDMWGC-WIOPSUGQSA-N
MW522.60 g/mol
LogP4.96
Rot. Bonds5

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

N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129271706) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129271706
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC NameN-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](C(C)(C)O)C2
InChIInChI=1S/C29H32F2N4O3/c1-17-5-6-20(34-27(36)18-7-8-32-26(12-18)29(4,30)31)13-21(17)19-11-24-23(33-15-19)14-22(28(2,3)37)25-16-38-10-9-35(24)25/h5-8,11-13,15,22,25,37H,9-10,14,16H2,1-4H3,(H,34,36)/t22-,25+/m0/s1
InChIKeyLNVZAONUEDMWGC-WIOPSUGQSA-N
XLogP4.96
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129271706) is N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](C(C)(C)O)C2.
What is the InChIKey of N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is LNVZAONUEDMWGC-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-17-5-6-20(34-27(36)18-7-8-32-26(12-18)29(4,30)31)13-21(17)19-11-24-23(33-15-19)14-22(28(2,3)37)25-16-38-10-9-35(24)25/h5-8,11-13,15,22,25,37H,9-10,14,16H2,1-4H3,(H,34,36)/t22-,25+/m0/s1.
What are the key properties of N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).