acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one

C24H35F2N7O3 — CID 162729738

IUPACacetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
SMILESCC(=O)O.CCCc1cnn(C/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1
InChIInChI=1S/C22H31F2N7O.C2H4O2/c1-4-6-16-11-20(32)31(27-12-16)13-19(29(3)26)21(25)17-7-8-18(15(2)28-17)30-10-5-9-22(23,24)14-30;1-2(3)4/h7-8,11-12H,4-6,9-10,13-14,25-26H2,1-3H3;1H3,(H,3,4)/b21-19-;
InChIKeyWNLLEHJCZVGYKS-WQGAEACMSA-N
MW507.59 g/mol
LogP2.36
Rot. Bonds7

About acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one

acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one (PubChem CID 162729738) has the molecular formula C24H35F2N7O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one.

Molecular Properties

Compound Nameacetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
PubChem CID162729738
Molecular FormulaC24H35F2N7O3
Molecular Weight507.59 g/mol
Exact Mass507.28
IUPAC Nameacetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
SMILESCC(=O)O.CCCc1cnn(C/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1
InChIInChI=1S/C22H31F2N7O.C2H4O2/c1-4-6-16-11-20(32)31(27-12-16)13-19(29(3)26)21(25)17-7-8-18(15(2)28-17)30-10-5-9-22(23,24)14-30;1-2(3)4/h7-8,11-12H,4-6,9-10,13-14,25-26H2,1-3H3;1H3,(H,3,4)/b21-19-;
InChIKeyWNLLEHJCZVGYKS-WQGAEACMSA-N
XLogP2.36
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one?
The IUPAC name of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one (CID 162729738) is acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one.
What is the SMILES notation for acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one?
The canonical SMILES for acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one is CC(=O)O.CCCc1cnn(C/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1.
What is the InChIKey of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one?
The InChIKey is WNLLEHJCZVGYKS-WQGAEACMSA-N. The full InChI is InChI=1S/C22H31F2N7O.C2H4O2/c1-4-6-16-11-20(32)31(27-12-16)13-19(29(3)26)21(25)17-7-8-18(15(2)28-17)30-10-5-9-22(23,24)14-30;1-2(3)4/h7-8,11-12H,4-6,9-10,13-14,25-26H2,1-3H3;1H3,(H,3,4)/b21-19-;.
What are the key properties of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one?
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one has a molecular weight of 507.59 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one is sourced from PubChem (CID 162729738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).