4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide

C29H33F3N4O4 — CID 166807603

IUPAC4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C(C)(F)F)cc(/C=C(/C)N)c1N
InChIInChI=1S/C29H33F3N4O4/c1-16(33)10-18-11-19(12-23(40-5)25(18)34)26(37)35-15-29(39,28(4,31)32)24-14-20(27(2,3)38)13-22(36-24)17-6-8-21(30)9-7-17/h6-14,38-39H,15,33-34H2,1-5H3,(H,35,37)/b16-10-
InChIKeyXRNGWFBAQBCNAL-YBEGLDIGSA-N
MW558.60 g/mol
LogP4.30
Rot. Bonds9

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide (PubChem CID 166807603) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide
PubChem CID166807603
Molecular FormulaC29H33F3N4O4
Molecular Weight558.60 g/mol
Exact Mass558.25
IUPAC Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C(C)(F)F)cc(/C=C(/C)N)c1N
InChIInChI=1S/C29H33F3N4O4/c1-16(33)10-18-11-19(12-23(40-5)25(18)34)26(37)35-15-29(39,28(4,31)32)24-14-20(27(2,3)38)13-22(36-24)17-6-8-21(30)9-7-17/h6-14,38-39H,15,33-34H2,1-5H3,(H,35,37)/b16-10-
InChIKeyXRNGWFBAQBCNAL-YBEGLDIGSA-N
XLogP4.30
TPSA143.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide 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 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide (CID 166807603) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C(C)(F)F)cc(/C=C(/C)N)c1N.
What is the InChIKey of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide?
The InChIKey is XRNGWFBAQBCNAL-YBEGLDIGSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-16(33)10-18-11-19(12-23(40-5)25(18)34)26(37)35-15-29(39,28(4,31)32)24-14-20(27(2,3)38)13-22(36-24)17-6-8-21(30)9-7-17/h6-14,38-39H,15,33-34H2,1-5H3,(H,35,37)/b16-10-.
What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide?
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide has a molecular weight of 558.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[3,3-difluoro-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-5-methoxybenzamide is sourced from PubChem (CID 166807603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).