(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen

C23H26F6N6O2 — CID 176684230

IUPAC(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen
SMILESC/N=C(C)/C(=C(\N)C(=O)N1CC(F)(F)O[C@@H](C)[C@H]1CNc1ccc(C(F)(F)F)cn1)c1ccc(F)cn1.[H][H]
InChIInChI=1S/C23H24F6N6O2.H2/c1-12(31-3)19(16-6-5-15(24)9-32-16)20(30)21(36)35-11-22(25,26)37-13(2)17(35)10-34-18-7-4-14(8-33-18)23(27,28)29;/h4-9,13,17H,10-11,30H2,1-3H3,(H,33,34);1H/b20-19+,31-12+;/t13-,17+;/m0./s1
InChIKeyCDDSSTVPKOCPRA-LOSPRCKCSA-N
MW532.49 g/mol
LogP3.96
Rot. Bonds6

About (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen

(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen (PubChem CID 176684230) has the molecular formula C23H26F6N6O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen
PubChem CID176684230
Molecular FormulaC23H26F6N6O2
Molecular Weight532.49 g/mol
Exact Mass532.20
IUPAC Name(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen
SMILESC/N=C(C)/C(=C(\N)C(=O)N1CC(F)(F)O[C@@H](C)[C@H]1CNc1ccc(C(F)(F)F)cn1)c1ccc(F)cn1.[H][H]
InChIInChI=1S/C23H24F6N6O2.H2/c1-12(31-3)19(16-6-5-15(24)9-32-16)20(30)21(36)35-11-22(25,26)37-13(2)17(35)10-34-18-7-4-14(8-33-18)23(27,28)29;/h4-9,13,17H,10-11,30H2,1-3H3,(H,33,34);1H/b20-19+,31-12+;/t13-,17+;/m0./s1
InChIKeyCDDSSTVPKOCPRA-LOSPRCKCSA-N
XLogP3.96
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen with MolForge

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Related Compounds

[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 176684329
2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
CID 174004280
[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen
CID 176684480
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684342
[(5R,6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684334
[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684291
2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one
CID 174004432
2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
CID 153264876
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
CID 174004247
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one
CID 174004366
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one
CID 148995773

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen?
The IUPAC name of (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen (CID 176684230) is (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen.
What is the SMILES notation for (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen?
The canonical SMILES for (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen is C/N=C(C)/C(=C(\N)C(=O)N1CC(F)(F)O[C@@H](C)[C@H]1CNc1ccc(C(F)(F)F)cn1)c1ccc(F)cn1.[H][H].
What is the InChIKey of (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen?
The InChIKey is CDDSSTVPKOCPRA-LOSPRCKCSA-N. The full InChI is InChI=1S/C23H24F6N6O2.H2/c1-12(31-3)19(16-6-5-15(24)9-32-16)20(30)21(36)35-11-22(25,26)37-13(2)17(35)10-34-18-7-4-14(8-33-18)23(27,28)29;/h4-9,13,17H,10-11,30H2,1-3H3,(H,33,34);1H/b20-19+,31-12+;/t13-,17+;/m0./s1.
What are the key properties of (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen?
(E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen has a molecular weight of 532.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-1-[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-3-(5-fluoro-2-pyridinyl)-4-methyliminopent-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 176684230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).