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

C28H28Cl2FN5O3 — CID 170280170

IUPACN-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1ccccc1Cl)C(C)CNC=O
InChIInChI=1S/C28H28Cl2FN5O3/c1-4-5-13-35(18(2)15-33-16-37)27(32-3)19-14-21(30)26(25-22(31)10-8-12-24(25)39)34-28(19)36(17-38)23-11-7-6-9-20(23)29/h4,6-12,14,16-18,39H,1,5,13,15H2,2-3H3,(H,33,37)/b32-27-
InChIKeyKSKDBNDUUARCRI-MXNGAVTRSA-N
MW572.47 g/mol
LogP5.58
Rot. Bonds12

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

N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (PubChem CID 170280170) has the molecular formula C28H28Cl2FN5O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
PubChem CID170280170
Molecular FormulaC28H28Cl2FN5O3
Molecular Weight572.47 g/mol
Exact Mass571.16
IUPAC NameN-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1ccccc1Cl)C(C)CNC=O
InChIInChI=1S/C28H28Cl2FN5O3/c1-4-5-13-35(18(2)15-33-16-37)27(32-3)19-14-21(30)26(25-22(31)10-8-12-24(25)39)34-28(19)36(17-38)23-11-7-6-9-20(23)29/h4,6-12,14,16-18,39H,1,5,13,15H2,2-3H3,(H,33,37)/b32-27-
InChIKeyKSKDBNDUUARCRI-MXNGAVTRSA-N
XLogP5.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 55.58
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (CID 170280170) is N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.
What is the SMILES notation for N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The canonical SMILES for N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1ccccc1Cl)C(C)CNC=O.
What is the InChIKey of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The InChIKey is KSKDBNDUUARCRI-MXNGAVTRSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3/c1-4-5-13-35(18(2)15-33-16-37)27(32-3)19-14-21(30)26(25-22(31)10-8-12-24(25)39)34-28(19)36(17-38)23-11-7-6-9-20(23)29/h4,6-12,14,16-18,39H,1,5,13,15H2,2-3H3,(H,33,37)/b32-27-.
What are the key properties of N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
N-[2-[but-3-enyl-[C-[5-chloro-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide has a molecular weight of 572.47 g/mol, XLogP of 5.58, 12 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-2-(2-chloro-N-formylanilino)-6-(2-fluoro-6-hydroxyphenyl)-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is sourced from PubChem (CID 170280170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).