3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid

C27H43F2N7O4 — CID 162729917

IUPAC3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid
SMILESCC.CCCc1cn(C)c(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.O=CO
InChIInChI=1S/C24H35F2N7O2.C2H6.CH2O2/c1-5-8-16-13-31(3)23(34)22(29-16)35-14-20(32(4)28)21(27)18-9-10-19(17(6-2)30-18)33-12-7-11-24(25,26)15-33;1-2;2-1-3/h9-10,13H,5-8,11-12,14-15,27-28H2,1-4H3;1-2H3;1H,(H,2,3)/b21-20-;;
InChIKeyZGFXLYQZXLMQKA-GPLQZYLBSA-N
MW567.68 g/mol
LogP3.16
Rot. Bonds9

About 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid (PubChem CID 162729917) has the molecular formula C27H43F2N7O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid.

Molecular Properties

Compound Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid
PubChem CID162729917
Molecular FormulaC27H43F2N7O4
Molecular Weight567.68 g/mol
Exact Mass567.33
IUPAC Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid
SMILESCC.CCCc1cn(C)c(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.O=CO
InChIInChI=1S/C24H35F2N7O2.C2H6.CH2O2/c1-5-8-16-13-31(3)23(34)22(29-16)35-14-20(32(4)28)21(27)18-9-10-19(17(6-2)30-18)33-12-7-11-24(25,26)15-33;1-2;2-1-3/h9-10,13H,5-8,11-12,14-15,27-28H2,1-4H3;1-2H3;1H,(H,2,3)/b21-20-;;
InChIKeyZGFXLYQZXLMQKA-GPLQZYLBSA-N
XLogP3.16
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid?
The IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid (CID 162729917) is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid.
What is the SMILES notation for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid?
The canonical SMILES for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid is CC.CCCc1cn(C)c(=O)c(OC/C(=C(/N)c2ccc(N3CCCC(F)(F)C3)c(CC)n2)N(C)N)n1.O=CO.
What is the InChIKey of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid?
The InChIKey is ZGFXLYQZXLMQKA-GPLQZYLBSA-N. The full InChI is InChI=1S/C24H35F2N7O2.C2H6.CH2O2/c1-5-8-16-13-31(3)23(34)22(29-16)35-14-20(32(4)28)21(27)18-9-10-19(17(6-2)30-18)33-12-7-11-24(25,26)15-33;1-2;2-1-3/h9-10,13H,5-8,11-12,14-15,27-28H2,1-4H3;1-2H3;1H,(H,2,3)/b21-20-;;.
What are the key properties of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid?
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid has a molecular weight of 567.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enoxy]-1-methyl-5-propylpyrazin-2-one;ethane;formic acid is sourced from PubChem (CID 162729917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).