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

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

acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one (PubChem CID 162729769) has the molecular formula C25H35F2N7O3 and a molecular weight of 519.60 g/mol. Its IUPAC name is acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one.

Molecular Properties

Compound Name	acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one
PubChem CID	162729769
Molecular Formula	C25H35F2N7O3
Molecular Weight	519.60 g/mol
Exact Mass	519.28
IUPAC Name	acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one
SMILES	CC(=O)O.CCc1nc(/C(N)=C(\Cn2nc(C3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChI	InChI=1S/C23H31F2N7O.C2H4O2/c1-3-16-19(31-12-4-11-23(24,25)14-31)9-7-18(28-16)22(26)20(30(2)27)13-32-21(33)10-8-17(29-32)15-5-6-15;1-2(3)4/h7-10,15H,3-6,11-14,26-27H2,1-2H3;1H3,(H,3,4)/b22-20-;
InChIKey	HNCYECAUZSBARA-KGYDJYTLSA-N
XLogP	2.54
TPSA	143.60 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one?

The IUPAC name of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one (CID 162729769) is acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-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-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one?

The canonical SMILES for acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2nc(C3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one?

The InChIKey is HNCYECAUZSBARA-KGYDJYTLSA-N. The full InChI is InChI=1S/C23H31F2N7O.C2H4O2/c1-3-16-19(31-12-4-11-23(24,25)14-31)9-7-18(28-16)22(26)20(30(2)27)13-32-21(33)10-8-17(29-32)15-5-6-15;1-2(3)4/h7-10,15H,3-6,11-14,26-27H2,1-2H3;1H3,(H,3,4)/b22-20-;.

What are the key properties of acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one?

acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one has a molecular weight of 519.60 g/mol, XLogP of 2.54, 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-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one is sourced from PubChem (CID 162729769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).