N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

C51H55FN8O5 — CID 157206810

IUPACN-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1.CC(C)(C)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1
InChIInChI=1S/C26H27FN4O2.C25H28N4O3/c1-26(2,3)31-22-13-11-20(27)16-23(22)30-25(33)19-9-7-18(8-10-19)17-29-24(32)14-12-21-6-4-5-15-28-21;1-25(2,3)29-22-10-5-4-9-21(22)28-23(30)19-13-11-18(12-14-19)16-27-24(31)32-17-20-8-6-7-15-26-20/h4-16,31H,17H2,1-3H3,(H,29,32)(H,30,33);4-15,29H,16-17H2,1-3H3,(H,27,31)(H,28,30)/b14-12+;
InChIKeyARLIYJOLXSDQDY-UNGNXWFZSA-N
MW879.05 g/mol
LogP9.98
Rot. Bonds14

About N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 157206810) has the molecular formula C51H55FN8O5 and a molecular weight of 879.05 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID157206810
Molecular FormulaC51H55FN8O5
Molecular Weight879.05 g/mol
Exact Mass878.43
IUPAC NameN-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1.CC(C)(C)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1
InChIInChI=1S/C26H27FN4O2.C25H28N4O3/c1-26(2,3)31-22-13-11-20(27)16-23(22)30-25(33)19-9-7-18(8-10-19)17-29-24(32)14-12-21-6-4-5-15-28-21;1-25(2,3)29-22-10-5-4-9-21(22)28-23(30)19-13-11-18(12-14-19)16-27-24(31)32-17-20-8-6-7-15-26-20/h4-16,31H,17H2,1-3H3,(H,29,32)(H,30,33);4-15,29H,16-17H2,1-3H3,(H,27,31)(H,28,30)/b14-12+;
InChIKeyARLIYJOLXSDQDY-UNGNXWFZSA-N
XLogP9.98
TPSA175.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (CID 157206810) is N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1.CC(C)(C)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is ARLIYJOLXSDQDY-UNGNXWFZSA-N. The full InChI is InChI=1S/C26H27FN4O2.C25H28N4O3/c1-26(2,3)31-22-13-11-20(27)16-23(22)30-25(33)19-9-7-18(8-10-19)17-29-24(32)14-12-21-6-4-5-15-28-21;1-25(2,3)29-22-10-5-4-9-21(22)28-23(30)19-13-11-18(12-14-19)16-27-24(31)32-17-20-8-6-7-15-26-20/h4-16,31H,17H2,1-3H3,(H,29,32)(H,30,33);4-15,29H,16-17H2,1-3H3,(H,27,31)(H,28,30)/b14-12+;.
What are the key properties of N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 879.05 g/mol, XLogP of 9.98, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-5-fluorophenyl]-4-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]benzamide;pyridin-2-ylmethyl N-[[4-[[2-(tert-butylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 157206810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).