2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate

C28H34F3N7O4 — CID 155729811

IUPAC2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(C)c2cc(F)c(N3CCN(C4COC4)CC3)cc2N(C=O)C2COC2)nc1
InChIInChI=1S/C28H34F3N7O4/c1-32-34-28(42-17-27(30)31)19-3-4-20(33-11-19)12-35(2)25-9-23(29)24(10-26(25)38(18-39)22-15-41-16-22)37-7-5-36(6-8-37)21-13-40-14-21/h3-4,9-11,18,21-22,27H,1,5-8,12-17H2,2H3/b34-28-
InChIKeyBCKIPLCRQXBQML-BFYITVNDSA-N
MW589.62 g/mol
LogP2.38
Rot. Bonds12

About 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate

2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate (PubChem CID 155729811) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate
PubChem CID155729811
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(C)c2cc(F)c(N3CCN(C4COC4)CC3)cc2N(C=O)C2COC2)nc1
InChIInChI=1S/C28H34F3N7O4/c1-32-34-28(42-17-27(30)31)19-3-4-20(33-11-19)12-35(2)25-9-23(29)24(10-26(25)38(18-39)22-15-41-16-22)37-7-5-36(6-8-37)21-13-40-14-21/h3-4,9-11,18,21-22,27H,1,5-8,12-17H2,2H3/b34-28-
InChIKeyBCKIPLCRQXBQML-BFYITVNDSA-N
XLogP2.38
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate (CID 155729811) is 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(C)c2cc(F)c(N3CCN(C4COC4)CC3)cc2N(C=O)C2COC2)nc1.
What is the InChIKey of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate?
The InChIKey is BCKIPLCRQXBQML-BFYITVNDSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-32-34-28(42-17-27(30)31)19-3-4-20(33-11-19)12-35(2)25-9-23(29)24(10-26(25)38(18-39)22-15-41-16-22)37-7-5-36(6-8-37)21-13-40-14-21/h3-4,9-11,18,21-22,27H,1,5-8,12-17H2,2H3/b34-28-.
What are the key properties of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate?
2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate has a molecular weight of 589.62 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-[formyl(oxetan-3-yl)amino]-N-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]methyl]-N-methylidenepyridine-3-carbohydrazonate is sourced from PubChem (CID 155729811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).