(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen

C26H32F8N6O2 — CID 156881248

IUPAC(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](c1nc2c(F)c(C(CC(F)(F)F)C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.[H][H].[H][H]
InChIInChI=1S/C26H28F8N6O2.2H2/c1-36-17(6-9-35)22(41)39-19(13-4-7-24(28,29)8-5-13)21-37-16-3-2-14(18(27)20(16)38-21)15(10-26(32,33)34)23(42)40-11-25(30,31)12-40;;/h2-3,6,9,13,15,19H,4-5,7-8,10-12,35H2,1H3,(H,37,38)(H,39,41);2*1H/b9-6-,36-17-;;/t15?,19-;;/m0../s1
InChIKeyJAEDDLYUZIIBGG-LGMMTJQLSA-N
MW612.57 g/mol
LogP5.23
Rot. Bonds8

About (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen

(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen (PubChem CID 156881248) has the molecular formula C26H32F8N6O2 and a molecular weight of 612.57 g/mol. Its IUPAC name is (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen
PubChem CID156881248
Molecular FormulaC26H32F8N6O2
Molecular Weight612.57 g/mol
Exact Mass612.25
IUPAC Name(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](c1nc2c(F)c(C(CC(F)(F)F)C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.[H][H].[H][H]
InChIInChI=1S/C26H28F8N6O2.2H2/c1-36-17(6-9-35)22(41)39-19(13-4-7-24(28,29)8-5-13)21-37-16-3-2-14(18(27)20(16)38-21)15(10-26(32,33)34)23(42)40-11-25(30,31)12-40;;/h2-3,6,9,13,15,19H,4-5,7-8,10-12,35H2,1H3,(H,37,38)(H,39,41);2*1H/b9-6-,36-17-;;/t15?,19-;;/m0../s1
InChIKeyJAEDDLYUZIIBGG-LGMMTJQLSA-N
XLogP5.23
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The IUPAC name of (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen (CID 156881248) is (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen.
What is the SMILES notation for (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The canonical SMILES for (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen is C/N=C(/C=C\N)C(=O)N[C@H](c1nc2c(F)c(C(CC(F)(F)F)C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.[H][H].[H][H].
What is the InChIKey of (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The InChIKey is JAEDDLYUZIIBGG-LGMMTJQLSA-N. The full InChI is InChI=1S/C26H28F8N6O2.2H2/c1-36-17(6-9-35)22(41)39-19(13-4-7-24(28,29)8-5-13)21-37-16-3-2-14(18(27)20(16)38-21)15(10-26(32,33)34)23(42)40-11-25(30,31)12-40;;/h2-3,6,9,13,15,19H,4-5,7-8,10-12,35H2,1H3,(H,37,38)(H,39,41);2*1H/b9-6-,36-17-;;/t15?,19-;;/m0../s1.
What are the key properties of (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen?
(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen has a molecular weight of 612.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen is sourced from PubChem (CID 156881248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).