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

C26H36F2N6O3 — CID 162730250

IUPAC1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(CC)n2)N(C)N)c1
InChIInChI=1S/C26H36F2N6O3/c1-4-6-17-7-10-23(35)34(12-17)15-22(32(3)30)24(29)21-9-8-18(20(5-2)31-21)13-33-14-19(25(36)37)11-26(27,28)16-33/h7-10,12,19H,4-6,11,13-16,29-30H2,1-3H3,(H,36,37)/b24-22-
InChIKeyRTPIYHRABLICRV-GYHWCHFESA-N
MW518.61 g/mol
LogP2.43
Rot. Bonds10

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

1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 162730250) has the molecular formula C26H36F2N6O3 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID162730250
Molecular FormulaC26H36F2N6O3
Molecular Weight518.61 g/mol
Exact Mass518.28
IUPAC Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(CC)n2)N(C)N)c1
InChIInChI=1S/C26H36F2N6O3/c1-4-6-17-7-10-23(35)34(12-17)15-22(32(3)30)24(29)21-9-8-18(20(5-2)31-21)13-33-14-19(25(36)37)11-26(27,28)16-33/h7-10,12,19H,4-6,11,13-16,29-30H2,1-3H3,(H,36,37)/b24-22-
InChIKeyRTPIYHRABLICRV-GYHWCHFESA-N
XLogP2.43
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.43
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 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 162730250) is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-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-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCCc1ccc(=O)n(C/C(=C(/N)c2ccc(CN3CC(C(=O)O)CC(F)(F)C3)c(CC)n2)N(C)N)c1.
What is the InChIKey of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is RTPIYHRABLICRV-GYHWCHFESA-N. The full InChI is InChI=1S/C26H36F2N6O3/c1-4-6-17-7-10-23(35)34(12-17)15-22(32(3)30)24(29)21-9-8-18(20(5-2)31-21)13-33-14-19(25(36)37)11-26(27,28)16-33/h7-10,12,19H,4-6,11,13-16,29-30H2,1-3H3,(H,36,37)/b24-22-.
What are the key properties of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 162730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).