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-(azetidin-1-yl)pyridin-2-one

C26H37F2N7O3 — CID 162730117

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-(azetidin-1-yl)pyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(N3CCC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H33F2N7O.C2H4O2/c1-3-18-20(32-11-4-10-24(25,26)16-32)8-7-19(29-18)23(27)21(30(2)28)15-33-14-17(6-9-22(33)34)31-12-5-13-31;1-2(3)4/h6-9,14H,3-5,10-13,15-16,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyDJBVDPJXTIMODC-VZXGSGAOSA-N
MW533.62 g/mol
LogP2.48
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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-2-one (PubChem CID 162730117) has the molecular formula C26H37F2N7O3 and a molecular weight of 533.62 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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-2-one
PubChem CID162730117
Molecular FormulaC26H37F2N7O3
Molecular Weight533.62 g/mol
Exact Mass533.29
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-(azetidin-1-yl)pyridin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(N3CCC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H33F2N7O.C2H4O2/c1-3-18-20(32-11-4-10-24(25,26)16-32)8-7-19(29-18)23(27)21(30(2)28)15-33-14-17(6-9-22(33)34)31-12-5-13-31;1-2(3)4/h6-9,14H,3-5,10-13,15-16,27-28H2,1-2H3;1H3,(H,3,4)/b23-21-;
InChIKeyDJBVDPJXTIMODC-VZXGSGAOSA-N
XLogP2.48
TPSA133.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 52.48
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'}

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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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-2-one (CID 162730117) 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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(N3CCC3)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-(azetidin-1-yl)pyridin-2-one?
The InChIKey is DJBVDPJXTIMODC-VZXGSGAOSA-N. The full InChI is InChI=1S/C24H33F2N7O.C2H4O2/c1-3-18-20(32-11-4-10-24(25,26)16-32)8-7-19(29-18)23(27)21(30(2)28)15-33-14-17(6-9-22(33)34)31-12-5-13-31;1-2(3)4/h6-9,14H,3-5,10-13,15-16,27-28H2,1-2H3;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-(azetidin-1-yl)pyridin-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-(azetidin-1-yl)pyridin-2-one has a molecular weight of 533.62 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(azetidin-1-yl)pyridin-2-one is sourced from PubChem (CID 162730117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).