3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane

C31H53F2N7O4 — CID 162729851

IUPAC3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane
SMILESCC.CCC.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.COC(C)=O
InChIInChI=1S/C23H33F2N7O2.C3H6O2.C3H8.C2H6/c1-4-11-32-13-9-20(33)22(29-32)34-14-19(30(3)27)21(26)17-7-8-18(16(5-2)28-17)31-12-6-10-23(24,25)15-31;1-3(4)5-2;1-3-2;1-2/h7-9,13H,4-6,10-12,14-15,26-27H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3/b21-19-;;;
InChIKeyZLQBAFNIOBEMQU-QQUOVXPPSA-N
MW625.81 g/mol
LogP4.98
Rot. Bonds9

About 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane (PubChem CID 162729851) has the molecular formula C31H53F2N7O4 and a molecular weight of 625.81 g/mol. Its IUPAC name is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane.

Molecular Properties

Compound Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane
PubChem CID162729851
Molecular FormulaC31H53F2N7O4
Molecular Weight625.81 g/mol
Exact Mass625.41
IUPAC Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane
SMILESCC.CCC.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.COC(C)=O
InChIInChI=1S/C23H33F2N7O2.C3H6O2.C3H8.C2H6/c1-4-11-32-13-9-20(33)22(29-32)34-14-19(30(3)27)21(26)17-7-8-18(16(5-2)28-17)31-12-6-10-23(24,25)15-31;1-3(4)5-2;1-3-2;1-2/h7-9,13H,4-6,10-12,14-15,26-27H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3/b21-19-;;;
InChIKeyZLQBAFNIOBEMQU-QQUOVXPPSA-N
XLogP4.98
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane?
The IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane (CID 162729851) is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane.
What is the SMILES notation for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane?
The canonical SMILES for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane is CC.CCC.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.COC(C)=O.
What is the InChIKey of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane?
The InChIKey is ZLQBAFNIOBEMQU-QQUOVXPPSA-N. The full InChI is InChI=1S/C23H33F2N7O2.C3H6O2.C3H8.C2H6/c1-4-11-32-13-9-20(33)22(29-32)34-14-19(30(3)27)21(26)17-7-8-18(16(5-2)28-17)31-12-6-10-23(24,25)15-31;1-3(4)5-2;1-3-2;1-2/h7-9,13H,4-6,10-12,14-15,26-27H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3/b21-19-;;;.
What are the key properties of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane?
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane has a molecular weight of 625.81 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridazin-4-one;ethane;methyl acetate;propane is sourced from PubChem (CID 162729851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).