(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

C28H36F2N8O3 — CID 144963005

IUPAC(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(=C(\C(=C)N)C(=O)Nc1cn(CC(=O)N2CC(N(C)C)C2)nc1-c1cc(C)ccc1OC(F)F)N(C)C
InChIInChI=1S/C28H36F2N8O3/c1-8-11-32-26(36(6)7)24(18(3)31)27(40)33-21-15-38(16-23(39)37-13-19(14-37)35(4)5)34-25(21)20-12-17(2)9-10-22(20)41-28(29)30/h8-12,15,19,28H,1,3,13-14,16,31H2,2,4-7H3,(H,33,40)/b26-24+,32-11-
InChIKeyXBVLQSXZBVBNLG-IZRXMPRGSA-N
MW570.65 g/mol
LogP2.67
Rot. Bonds12

About (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (PubChem CID 144963005) has the molecular formula C28H36F2N8O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.

Molecular Properties

Compound Name(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
PubChem CID144963005
Molecular FormulaC28H36F2N8O3
Molecular Weight570.65 g/mol
Exact Mass570.29
IUPAC Name(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(=C(\C(=C)N)C(=O)Nc1cn(CC(=O)N2CC(N(C)C)C2)nc1-c1cc(C)ccc1OC(F)F)N(C)C
InChIInChI=1S/C28H36F2N8O3/c1-8-11-32-26(36(6)7)24(18(3)31)27(40)33-21-15-38(16-23(39)37-13-19(14-37)35(4)5)34-25(21)20-12-17(2)9-10-22(20)41-28(29)30/h8-12,15,19,28H,1,3,13-14,16,31H2,2,4-7H3,(H,33,40)/b26-24+,32-11-
InChIKeyXBVLQSXZBVBNLG-IZRXMPRGSA-N
XLogP2.67
TPSA121.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The IUPAC name of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (CID 144963005) is (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.
What is the SMILES notation for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The canonical SMILES for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is C=C/C=N\C(=C(\C(=C)N)C(=O)Nc1cn(CC(=O)N2CC(N(C)C)C2)nc1-c1cc(C)ccc1OC(F)F)N(C)C.
What is the InChIKey of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The InChIKey is XBVLQSXZBVBNLG-IZRXMPRGSA-N. The full InChI is InChI=1S/C28H36F2N8O3/c1-8-11-32-26(36(6)7)24(18(3)31)27(40)33-21-15-38(16-23(39)37-13-19(14-37)35(4)5)34-25(21)20-12-17(2)9-10-22(20)41-28(29)30/h8-12,15,19,28H,1,3,13-14,16,31H2,2,4-7H3,(H,33,40)/b26-24+,32-11-.
What are the key properties of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide has a molecular weight of 570.65 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is sourced from PubChem (CID 144963005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).