N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C28H26F2N4O2 — CID 129271580

IUPACN-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@H](C#N)C2
InChIInChI=1S/C28H26F2N4O2/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(2,29)30)14-23(17)18-4-5-19-11-21(15-31)25-16-36-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,16H2,1-2H3,(H,33,35)/t21-,25-/m0/s1
InChIKeyADRXLKAHQCOCPC-OFVILXPXSA-N
MW488.54 g/mol
LogP5.32
Rot. Bonds4

About N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129271580) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129271580
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC NameN-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@H](C#N)C2
InChIInChI=1S/C28H26F2N4O2/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(2,29)30)14-23(17)18-4-5-19-11-21(15-31)25-16-36-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,16H2,1-2H3,(H,33,35)/t21-,25-/m0/s1
InChIKeyADRXLKAHQCOCPC-OFVILXPXSA-N
XLogP5.32
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1,1-difluoropropyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461377
N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxopyridin-3-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 90462243
2-(1,1-difluoroethyl)-N-[4-methyl-3-[1-methyl-2-[(3R)-3-methylmorpholin-4-yl]-6-oxopyridin-4-yl]phenyl]pyridine-4-carboxamide
CID 117609779
2-(1,1-difluoroethyl)-N-[4-methyl-3-[1-methyl-2-[(3S)-3-methylmorpholin-4-yl]-6-oxopyridin-4-yl]phenyl]pyridine-4-carboxamide
CID 117609783
N-[5-(4-cyano-3-morpholin-4-ylphenyl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609998
US10377770, Example 4
CID 129248600
US10377770, Example 19
CID 129248607
US10377770, Example 24
CID 129248637
US10377770, Example 30
CID 129248670
US10377770, Example 3
CID 129248690
US10377770, Example 5
CID 129248692
US10377770, Example 363
CID 129248708

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129271580) is N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@H](C#N)C2.
What is the InChIKey of N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is ADRXLKAHQCOCPC-OFVILXPXSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(2,29)30)14-23(17)18-4-5-19-11-21(15-31)25-16-36-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,16H2,1-2H3,(H,33,35)/t21-,25-/m0/s1.
What are the key properties of N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).