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

C30H50F2N6O4 — CID 162729832

IUPACacetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane
SMILESCC.CC=O.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)c1.COC
InChIInChI=1S/C24H34F2N6O2.C2H6O.C2H4O.C2H6/c1-4-11-31-13-9-21(33)22(14-31)34-15-20(30(3)28)23(27)18-7-8-19(17(5-2)29-18)32-12-6-10-24(25,26)16-32;1-3-2;1-2-3;1-2/h7-9,13-14H,4-6,10-12,15-16,27-28H2,1-3H3;1-2H3;2H,1H3;1-2H3/b23-20-;;;
InChIKeyILVNAWNNCVUGNV-HQRISLBVSA-N
MW596.76 g/mol
LogP4.46
Rot. Bonds9

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

acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane (PubChem CID 162729832) has the molecular formula C30H50F2N6O4 and a molecular weight of 596.76 g/mol. Its IUPAC name is acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane.

Molecular Properties

Compound Nameacetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane
PubChem CID162729832
Molecular FormulaC30H50F2N6O4
Molecular Weight596.76 g/mol
Exact Mass596.39
IUPAC Nameacetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane
SMILESCC.CC=O.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)c1.COC
InChIInChI=1S/C24H34F2N6O2.C2H6O.C2H4O.C2H6/c1-4-11-31-13-9-21(33)22(14-31)34-15-20(30(3)28)23(27)18-7-8-19(17(5-2)29-18)32-12-6-10-24(25,26)16-32;1-3-2;1-2-3;1-2/h7-9,13-14H,4-6,10-12,15-16,27-28H2,1-3H3;1-2H3;2H,1H3;1-2H3/b23-20-;;;
InChIKeyILVNAWNNCVUGNV-HQRISLBVSA-N
XLogP4.46
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.76
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane?
The IUPAC name of acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane (CID 162729832) is acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane.
What is the SMILES notation for acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane?
The canonical SMILES for acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane is CC.CC=O.CCCn1ccc(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)c1.COC.
What is the InChIKey of acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane?
The InChIKey is ILVNAWNNCVUGNV-HQRISLBVSA-N. The full InChI is InChI=1S/C24H34F2N6O2.C2H6O.C2H4O.C2H6/c1-4-11-31-13-9-21(33)22(14-31)34-15-20(30(3)28)23(27)18-7-8-19(17(5-2)29-18)32-12-6-10-24(25,26)16-32;1-3-2;1-2-3;1-2/h7-9,13-14H,4-6,10-12,15-16,27-28H2,1-3H3;1-2H3;2H,1H3;1-2H3/b23-20-;;;.
What are the key properties of acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane?
acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane has a molecular weight of 596.76 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-propylpyridin-4-one;ethane;methoxymethane is sourced from PubChem (CID 162729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).