2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane

C65H60F10N10O6 — CID 158803342

IUPAC2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane
SMILESC.CC(=O)[C@H](Cc1ccc(-c2ncc(C)c(C)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(C)=O)c(F)c1)C(F)(F)F
InChIInChI=1S/C33H28F5N5O3.C31H28F5N5O3.CH4/c1-4-28(33(36,37)38)41-20-14-24(34)29(25(35)15-20)31(45)42-26(17(2)44)13-18-7-8-22(30-21(18)6-5-10-40-30)23-12-19-16-39-11-9-27(19)43(3)32(23)46;1-16-14-38-29(39-17(16)2)22-7-6-19(21-5-4-8-37-28(21)22)11-25(18(3)42)40-30(43)27-23(32)12-20(13-24(27)33)41-9-10-44-15-26(41)31(34,35)36;/h5-12,14-16,26,28,41H,4,13H2,1-3H3,(H,42,45);4-8,12-14,25-26H,9-11,15H2,1-3H3,(H,40,43);1H4/t26-,28+;25-,26+;/m00./s1
InChIKeyITTNTHALZNARDR-CCSRYPEESA-N
MW1267.24 g/mol
LogP12.03
Rot. Bonds16

About 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane

2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane (PubChem CID 158803342) has the molecular formula C65H60F10N10O6 and a molecular weight of 1267.24 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane
PubChem CID158803342
Molecular FormulaC65H60F10N10O6
Molecular Weight1267.24 g/mol
Exact Mass1266.45
IUPAC Name2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane
SMILESC.CC(=O)[C@H](Cc1ccc(-c2ncc(C)c(C)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(C)=O)c(F)c1)C(F)(F)F
InChIInChI=1S/C33H28F5N5O3.C31H28F5N5O3.CH4/c1-4-28(33(36,37)38)41-20-14-24(34)29(25(35)15-20)31(45)42-26(17(2)44)13-18-7-8-22(30-21(18)6-5-10-40-30)23-12-19-16-39-11-9-27(19)43(3)32(23)46;1-16-14-38-29(39-17(16)2)22-7-6-19(21-5-4-8-37-28(21)22)11-25(18(3)42)40-30(43)27-23(32)12-20(13-24(27)33)41-9-10-44-15-26(41)31(34,35)36;/h5-12,14-16,26,28,41H,4,13H2,1-3H3,(H,42,45);4-8,12-14,25-26H,9-11,15H2,1-3H3,(H,40,43);1H4/t26-,28+;25-,26+;/m00./s1
InChIKeyITTNTHALZNARDR-CCSRYPEESA-N
XLogP12.03
TPSA203.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.24
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane with MolForge

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Related Compounds

4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
1-(2-(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)benzamido)-4-(trifluoromethyl)phenyl)-3-(2-morpholinoethyl)urea
CID 16086107
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
3-[4-[3-(Morpholine-4-carbonyl)anilino]quinazolin-6-yl]-5-(trifluoromethyl)benzamide
CID 137644139
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)benzamide
CID 16086115
4-methyl-3-(2-(methyl(3-morpholinopropyl)amino)quinazolin-6-yl)-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 16086117
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
US8653087, III-527
CID 68036356
N-[4-methyl-3-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456244
US10927111, Example 38
CID 155253635

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane?
The IUPAC name of 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane (CID 158803342) is 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane?
The canonical SMILES for 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane is C.CC(=O)[C@H](Cc1ccc(-c2ncc(C)c(C)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(C)=O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane?
The InChIKey is ITTNTHALZNARDR-CCSRYPEESA-N. The full InChI is InChI=1S/C33H28F5N5O3.C31H28F5N5O3.CH4/c1-4-28(33(36,37)38)41-20-14-24(34)29(25(35)15-20)31(45)42-26(17(2)44)13-18-7-8-22(30-21(18)6-5-10-40-30)23-12-19-16-39-11-9-27(19)43(3)32(23)46;1-16-14-38-29(39-17(16)2)22-7-6-19(21-5-4-8-37-28(21)22)11-25(18(3)42)40-30(43)27-23(32)12-20(13-24(27)33)41-9-10-44-15-26(41)31(34,35)36;/h5-12,14-16,26,28,41H,4,13H2,1-3H3,(H,42,45);4-8,12-14,25-26H,9-11,15H2,1-3H3,(H,40,43);1H4/t26-,28+;25-,26+;/m00./s1.
What are the key properties of 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane?
2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane has a molecular weight of 1267.24 g/mol, XLogP of 12.03, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-1-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide;N-[(2S)-1-[8-(4,5-dimethylpyrimidin-2-yl)quinolin-5-yl]-3-oxobutan-2-yl]-2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methane is sourced from PubChem (CID 158803342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).