N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C160H150F22N24O17 — CID 158841141

IUPACN-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(C)(C#N)C2.Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](CO)C2
InChIInChI=1S/C29H28F2N4O2.C27H25F5N4O3.C26H22F6N4O3.3C26H25F3N4O3/c1-18-4-7-22(34-27(36)20-8-9-33-25(13-20)29(3,30)31)14-23(18)19-5-6-21-15-28(2,17-32)26-16-37-11-10-35(26)24(21)12-19;1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21;1-14-2-3-17(35-23(37)15-4-5-33-21(9-15)25(27,28)29)10-19(14)16-8-20-22(34-12-16)24(38,26(30,31)32)11-18-13-39-7-6-36(18)20;2*1-15-2-3-19(32-25(35)16-4-5-30-24(10-16)26(27,28)29)11-20(15)17-9-22-21(31-12-17)8-18(13-34)23-14-36-7-6-33(22)23;1-15-21(10-20(12-30-15)32-25(35)16-3-2-4-19(7-16)26(27,28)29)17-9-23-22(31-11-17)8-18(13-34)24-14-36-6-5-33(23)24/h4-9,12-14,26H,10-11,15-16H2,1-3H3,(H,34,36);3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37);2-5,8-10,12,18,38H,6-7,11,13H2,1H3,(H,35,37);2*2-5,9-12,18,23,34H,6-8,13-14H2,1H3,(H,32,35);2-4,7,9-12,18,24,34H,5-6,8,13-14H2,1H3,(H,32,35)/t;;;;;18-,24-/m.....1/s1
InChIKeyIYGKRUWUEYMMEL-RIHVBGRJSA-N
MW3099.07 g/mol
LogP28.25
Rot. Bonds23

About N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 158841141) has the molecular formula C160H150F22N24O17 and a molecular weight of 3099.07 g/mol. Its IUPAC name is N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID158841141
Molecular FormulaC160H150F22N24O17
Molecular Weight3099.07 g/mol
Exact Mass3097.13
IUPAC NameN-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(C)(C#N)C2.Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](CO)C2
InChIInChI=1S/C29H28F2N4O2.C27H25F5N4O3.C26H22F6N4O3.3C26H25F3N4O3/c1-18-4-7-22(34-27(36)20-8-9-33-25(13-20)29(3,30)31)14-23(18)19-5-6-21-15-28(2,17-32)26-16-37-11-10-35(26)24(21)12-19;1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21;1-14-2-3-17(35-23(37)15-4-5-33-21(9-15)25(27,28)29)10-19(14)16-8-20-22(34-12-16)24(38,26(30,31)32)11-18-13-39-7-6-36(18)20;2*1-15-2-3-19(32-25(35)16-4-5-30-24(10-16)26(27,28)29)11-20(15)17-9-22-21(31-12-17)8-18(13-34)23-14-36-7-6-33(22)23;1-15-21(10-20(12-30-15)32-25(35)16-3-2-4-19(7-16)26(27,28)29)17-9-23-22(31-11-17)8-18(13-34)24-14-36-6-5-33(23)24/h4-9,12-14,26H,10-11,15-16H2,1-3H3,(H,34,36);3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37);2-5,8-10,12,18,38H,6-7,11,13H2,1H3,(H,35,37);2*2-5,9-12,18,23,34H,6-8,13-14H2,1H3,(H,32,35);2-4,7,9-12,18,24,34H,5-6,8,13-14H2,1H3,(H,32,35)/t;;;;;18-,24-/m.....1/s1
InChIKeyIYGKRUWUEYMMEL-RIHVBGRJSA-N
XLogP28.25
TPSA516.15 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003099.07
LogP ≤ 528.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Analyze N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US10377770, Example 101
CID 129248485
US10377770, Example 160
CID 129248557
US10377770, Example 334
CID 129248675
US10377770, Example 103
CID 129271588
US10377770, Example 102
CID 129271592
US10377770, Example 140
CID 129271621
US10377770, Example 141
CID 129271622
US10377770, Example 169
CID 129271630
US10377770, Example 161
CID 129271632
US10377770, Example 41
CID 129271639
US10377770, Example 163
CID 129271829
US10377770, Example 166
CID 129271841

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 158841141) is N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(C)(C#N)C2.Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(CO)C2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(O)C(F)(F)F.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@@H]1[C@@H](CO)C2.
What is the InChIKey of N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is IYGKRUWUEYMMEL-RIHVBGRJSA-N. The full InChI is InChI=1S/C29H28F2N4O2.C27H25F5N4O3.C26H22F6N4O3.3C26H25F3N4O3/c1-18-4-7-22(34-27(36)20-8-9-33-25(13-20)29(3,30)31)14-23(18)19-5-6-21-15-28(2,17-32)26-16-37-11-10-35(26)24(21)12-19;1-15-3-4-18(35-24(37)16-5-6-33-22(10-16)25(2,28)29)11-20(15)17-9-21-23(34-13-17)26(38,27(30,31)32)12-19-14-39-8-7-36(19)21;1-14-2-3-17(35-23(37)15-4-5-33-21(9-15)25(27,28)29)10-19(14)16-8-20-22(34-12-16)24(38,26(30,31)32)11-18-13-39-7-6-36(18)20;2*1-15-2-3-19(32-25(35)16-4-5-30-24(10-16)26(27,28)29)11-20(15)17-9-22-21(31-12-17)8-18(13-34)23-14-36-7-6-33(22)23;1-15-21(10-20(12-30-15)32-25(35)16-3-2-4-19(7-16)26(27,28)29)17-9-23-22(31-11-17)8-18(13-34)24-14-36-6-5-33(23)24/h4-9,12-14,26H,10-11,15-16H2,1-3H3,(H,34,36);3-6,9-11,13,19,38H,7-8,12,14H2,1-2H3,(H,35,37);2-5,8-10,12,18,38H,6-7,11,13H2,1H3,(H,35,37);2*2-5,9-12,18,23,34H,6-8,13-14H2,1H3,(H,32,35);2-4,7,9-12,18,24,34H,5-6,8,13-14H2,1H3,(H,32,35)/t;;;;;18-,24-/m.....1/s1.
What are the key properties of N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 3099.07 g/mol, XLogP of 28.25, 23 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-(5-cyano-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;2-(1,1-difluoroethyl)-N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]pyridine-4-carboxamide;bis(N-[3-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide);N-[3-[6-hydroxy-6-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 158841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).