1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid

C26H40F2N6O3 — CID 166105530

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cccc(C)n2)N(C)N)c1.CCN1CCCC(F)(F)C1.O=CO
InChIInChI=1S/C18H25N5O.C7H13F2N.CH2O2/c1-4-6-14-9-10-17(24)23(11-14)12-16(22(3)20)18(19)15-8-5-7-13(2)21-15;1-2-10-5-3-4-7(8,9)6-10;2-1-3/h5,7-11H,4,6,12,19-20H2,1-3H3;2-6H2,1H3;1H,(H,2,3)/b18-16-;;
InChIKeyRWPAXSQLSWUDDZ-KZYDBBBVSA-N
MW522.64 g/mol
LogP3.08
Rot. Bonds7

About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid (PubChem CID 166105530) has the molecular formula C26H40F2N6O3 and a molecular weight of 522.64 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid
PubChem CID166105530
Molecular FormulaC26H40F2N6O3
Molecular Weight522.64 g/mol
Exact Mass522.31
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cccc(C)n2)N(C)N)c1.CCN1CCCC(F)(F)C1.O=CO
InChIInChI=1S/C18H25N5O.C7H13F2N.CH2O2/c1-4-6-14-9-10-17(24)23(11-14)12-16(22(3)20)18(19)15-8-5-7-13(2)21-15;1-2-10-5-3-4-7(8,9)6-10;2-1-3/h5,7-11H,4,6,12,19-20H2,1-3H3;2-6H2,1H3;1H,(H,2,3)/b18-16-;;
InChIKeyRWPAXSQLSWUDDZ-KZYDBBBVSA-N
XLogP3.08
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid (CID 166105530) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid is CCCc1ccc(=O)n(C/C(=C(/N)c2cccc(C)n2)N(C)N)c1.CCN1CCCC(F)(F)C1.O=CO.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid?
The InChIKey is RWPAXSQLSWUDDZ-KZYDBBBVSA-N. The full InChI is InChI=1S/C18H25N5O.C7H13F2N.CH2O2/c1-4-6-14-9-10-17(24)23(11-14)12-16(22(3)20)18(19)15-8-5-7-13(2)21-15;1-2-10-5-3-4-7(8,9)6-10;2-1-3/h5,7-11H,4,6,12,19-20H2,1-3H3;2-6H2,1H3;1H,(H,2,3)/b18-16-;;.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid has a molecular weight of 522.64 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-methyl-2-pyridinyl)prop-2-enyl]-5-propylpyridin-2-one;1-ethyl-3,3-difluoropiperidine;formic acid is sourced from PubChem (CID 166105530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).