1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C24H33F2N7O3 — CID 162730308

IUPAC1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCc1cnn(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1
InChIInChI=1S/C24H33F2N7O3/c1-4-5-16-8-21(34)33(29-10-16)13-20(31(3)28)22(27)19-7-6-17(15(2)30-19)11-32-12-18(23(35)36)9-24(25,26)14-32/h6-8,10,18H,4-5,9,11-14,27-28H2,1-3H3,(H,35,36)/b22-20-
InChIKeyVVLCPEFDRLCKBV-XDOYNYLZSA-N
MW505.57 g/mol
LogP1.57
Rot. Bonds9

About 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 162730308) has the molecular formula C24H33F2N7O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID162730308
Molecular FormulaC24H33F2N7O3
Molecular Weight505.57 g/mol
Exact Mass505.26
IUPAC Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCc1cnn(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1
InChIInChI=1S/C24H33F2N7O3/c1-4-5-16-8-21(34)33(29-10-16)13-20(31(3)28)22(27)19-7-6-17(15(2)30-19)11-32-12-18(23(35)36)9-24(25,26)14-32/h6-8,10,18H,4-5,9,11-14,27-28H2,1-3H3,(H,35,36)/b22-20-
InChIKeyVVLCPEFDRLCKBV-XDOYNYLZSA-N
XLogP1.57
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.57
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'}

Analyze 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 162730308) is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCCc1cnn(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(C)n2)N(C)N)c(=O)c1.
What is the InChIKey of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is VVLCPEFDRLCKBV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H33F2N7O3/c1-4-5-16-8-21(34)33(29-10-16)13-20(31(3)28)22(27)19-7-6-17(15(2)30-19)11-32-12-18(23(35)36)9-24(25,26)14-32/h6-8,10,18H,4-5,9,11-14,27-28H2,1-3H3,(H,35,36)/b22-20-.
What are the key properties of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(6-oxo-4-propylpyridazin-1-yl)prop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 162730308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).