N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide

C23H27ClFN5O3 — CID 170281017

IUPACN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C)C=O)C(C)CNC=O
InChIInChI=1S/C23H27ClFN5O3/c1-5-6-10-30(15(2)12-27-13-31)22(26-3)16-11-17(24)21(28-23(16)29(4)14-32)20-18(25)8-7-9-19(20)33/h5,7-9,11,13-15,33H,1,6,10,12H2,2-4H3,(H,27,31)/b26-22-
InChIKeyIMRFABFWRTVSDD-ROMGYVFFSA-N
MW475.95 g/mol
LogP3.23
Rot. Bonds11

About N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide

N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (PubChem CID 170281017) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
PubChem CID170281017
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC NameN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C)C=O)C(C)CNC=O
InChIInChI=1S/C23H27ClFN5O3/c1-5-6-10-30(15(2)12-27-13-31)22(26-3)16-11-17(24)21(28-23(16)29(4)14-32)20-18(25)8-7-9-19(20)33/h5,7-9,11,13-15,33H,1,6,10,12H2,2-4H3,(H,27,31)/b26-22-
InChIKeyIMRFABFWRTVSDD-ROMGYVFFSA-N
XLogP3.23
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide 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 N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (CID 170281017) is N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.
What is the SMILES notation for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The canonical SMILES for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C)C=O)C(C)CNC=O.
What is the InChIKey of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The InChIKey is IMRFABFWRTVSDD-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-5-6-10-30(15(2)12-27-13-31)22(26-3)16-11-17(24)21(28-23(16)29(4)14-32)20-18(25)8-7-9-19(20)33/h5,7-9,11,13-15,33H,1,6,10,12H2,2-4H3,(H,27,31)/b26-22-.
What are the key properties of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide has a molecular weight of 475.95 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl(methyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is sourced from PubChem (CID 170281017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).