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

C26H36F2N6O3 — CID 162729830

IUPACacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H32F2N6O.C2H4O2/c1-3-18-20(31-12-4-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(2)28)14-32-13-17(16-5-6-16)7-10-22(32)33;1-2(3)4/h7-10,13,16H,3-6,11-12,14-15,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyCXTSNSUURKAARS-VZXGSGAOSA-N
MW518.61 g/mol
LogP3.14
Rot. Bonds7

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

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one (PubChem CID 162729830) has the molecular formula C26H36F2N6O3 and a molecular weight of 518.61 g/mol. Its IUPAC name is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one.

Molecular Properties

Compound Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one
PubChem CID162729830
Molecular FormulaC26H36F2N6O3
Molecular Weight518.61 g/mol
Exact Mass518.28
IUPAC Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H32F2N6O.C2H4O2/c1-3-18-20(31-12-4-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(2)28)14-32-13-17(16-5-6-16)7-10-22(32)33;1-2(3)4/h7-10,13,16H,3-6,11-12,14-15,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyCXTSNSUURKAARS-VZXGSGAOSA-N
XLogP3.14
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one?
The IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one (CID 162729830) is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one.
What is the SMILES notation for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one?
The canonical SMILES for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(C3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one?
The InChIKey is CXTSNSUURKAARS-VZXGSGAOSA-N. The full InChI is InChI=1S/C24H32F2N6O.C2H4O2/c1-3-18-20(31-12-4-11-24(25,26)15-31)9-8-19(29-18)23(27)21(30(2)28)14-32-13-17(16-5-6-16)7-10-22(32)33;1-2(3)4/h7-10,13,16H,3-6,11-12,14-15,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;.
What are the key properties of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one?
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one has a molecular weight of 518.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-cyclopropylpyridin-2-one is sourced from PubChem (CID 162729830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).