N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen

C27H27F2N5O2 — CID 145332987

IUPACN-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1[C@H](C#N)C2.[H][H]
InChIInChI=1S/C27H25F2N5O2.H2/c1-16-22(12-21(14-32-16)33-26(35)19-5-6-31-25(11-19)27(2,28)29)17-3-4-18-9-20(13-30)24-15-36-8-7-34(24)23(18)10-17;/h3-6,10-12,14,20,24H,7-9,15H2,1-2H3,(H,33,35);1H/t20-,24?;/m0./s1
InChIKeyQXNAXHPMISNGMD-BAHZNLOQSA-N
MW491.54 g/mol
LogP4.96
Rot. Bonds4

About N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen

N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen (PubChem CID 145332987) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen
PubChem CID145332987
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1[C@H](C#N)C2.[H][H]
InChIInChI=1S/C27H25F2N5O2.H2/c1-16-22(12-21(14-32-16)33-26(35)19-5-6-31-25(11-19)27(2,28)29)17-3-4-18-9-20(13-30)24-15-36-8-7-34(24)23(18)10-17;/h3-6,10-12,14,20,24H,7-9,15H2,1-2H3,(H,33,35);1H/t20-,24?;/m0./s1
InChIKeyQXNAXHPMISNGMD-BAHZNLOQSA-N
XLogP4.96
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 129272040
2-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide
CID 86297886
2-(2-cyanopropan-2-yl)-N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 137361901
N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 145332954
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936
(4aS,5S)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 139393852
(4aS,5R)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide;(4aR)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 158358933
N-[4-methyl-3-[5-(nitrosomethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166656262
N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393907
N-[3-[(4aR,5R)-5-amino-5-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271591
N-[5-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(1,1-difluoroethyl)benzamide
CID 129271691
N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405112

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen?
The IUPAC name of N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen (CID 145332987) is N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen?
The canonical SMILES for N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen is Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1[C@H](C#N)C2.[H][H].
What is the InChIKey of N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen?
The InChIKey is QXNAXHPMISNGMD-BAHZNLOQSA-N. The full InChI is InChI=1S/C27H25F2N5O2.H2/c1-16-22(12-21(14-32-16)33-26(35)19-5-6-31-25(11-19)27(2,28)29)17-3-4-18-9-20(13-30)24-15-36-8-7-34(24)23(18)10-17;/h3-6,10-12,14,20,24H,7-9,15H2,1-2H3,(H,33,35);1H/t20-,24?;/m0./s1.
What are the key properties of N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen?
N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen has a molecular weight of 491.54 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 145332987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).