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

C28H30F2N4O4 — CID 129271631

IUPACN-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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)N1CCOCC1C(CO)(CO)C2
InChIInChI=1S/C28H30F2N4O4/c1-17-3-4-20(33-26(37)18-5-6-31-24(10-18)27(2,29)30)11-21(17)19-9-23-22(32-13-19)12-28(15-35,16-36)25-14-38-8-7-34(23)25/h3-6,9-11,13,25,35-36H,7-8,12,14-16H2,1-2H3,(H,33,37)
InChIKeyCLBNBCYAYWWMKE-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.55
Rot. Bonds6

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

N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129271631) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129271631
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC NameN-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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)N1CCOCC1C(CO)(CO)C2
InChIInChI=1S/C28H30F2N4O4/c1-17-3-4-20(33-26(37)18-5-6-31-24(10-18)27(2,29)30)11-21(17)19-9-23-22(32-13-19)12-28(15-35,16-36)25-14-38-8-7-34(23)25/h3-6,9-11,13,25,35-36H,7-8,12,14-16H2,1-2H3,(H,33,37)
InChIKeyCLBNBCYAYWWMKE-UHFFFAOYSA-N
XLogP3.55
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129271631) is N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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)N1CCOCC1C(CO)(CO)C2.
What is the InChIKey of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is CLBNBCYAYWWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-17-3-4-20(33-26(37)18-5-6-31-24(10-18)27(2,29)30)11-21(17)19-9-23-22(32-13-19)12-28(15-35,16-36)25-14-38-8-7-34(23)25/h3-6,9-11,13,25,35-36H,7-8,12,14-16H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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 524.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5,5-bis(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[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 129271631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).