3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

C24H26F2N8O3 — CID 11364256

IUPAC3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
SMILESCOc1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc(F)c(F)c3)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C24H26F2N8O3/c1-37-24-32-22(31-23(33-24)34-11-14(27)8-15(28)12-34)30-16-4-2-13(3-5-16)20(35)10-21(36)29-17-6-7-18(25)19(26)9-17/h2-7,9,14-15H,8,10-12,27-28H2,1H3,(H,29,36)(H,30,31,32,33)/t14-,15+
InChIKeyOVUDIDYXBKRAII-GASCZTMLSA-N
MW512.52 g/mol
LogP1.98
Rot. Bonds8

About 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (PubChem CID 11364256) has the molecular formula C24H26F2N8O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
PubChem CID11364256
Molecular FormulaC24H26F2N8O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC Name3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
SMILESCOc1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc(F)c(F)c3)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C24H26F2N8O3/c1-37-24-32-22(31-23(33-24)34-11-14(27)8-15(28)12-34)30-16-4-2-13(3-5-16)20(35)10-21(36)29-17-6-7-18(25)19(26)9-17/h2-7,9,14-15H,8,10-12,27-28H2,1H3,(H,29,36)(H,30,31,32,33)/t14-,15+
InChIKeyOVUDIDYXBKRAII-GASCZTMLSA-N
XLogP1.98
TPSA161.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide 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 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (CID 11364256) is 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is COc1nc(Nc2ccc(C(=O)CC(=O)Nc3ccc(F)c(F)c3)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1.
What is the InChIKey of 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The InChIKey is OVUDIDYXBKRAII-GASCZTMLSA-N. The full InChI is InChI=1S/C24H26F2N8O3/c1-37-24-32-22(31-23(33-24)34-11-14(27)8-15(28)12-34)30-16-4-2-13(3-5-16)20(35)10-21(36)29-17-6-7-18(25)19(26)9-17/h2-7,9,14-15H,8,10-12,27-28H2,1H3,(H,29,36)(H,30,31,32,33)/t14-,15+.
What are the key properties of 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide has a molecular weight of 512.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 11364256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).