N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide

C31H37FN4O3 — CID 3180630

IUPACN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H37FN4O3/c32-25-13-11-24(12-14-25)29(30(37)33-26-9-5-2-6-10-26)36(18-17-35-19-21-39-22-20-35)31(38)28-16-15-27(34-28)23-7-3-1-4-8-23/h1,3-4,7-8,11-16,26,29,34H,2,5-6,9-10,17-22H2,(H,33,37)
InChIKeyKGFNJNKXZDKHJK-UHFFFAOYSA-N
MW532.66 g/mol
LogP4.79
Rot. Bonds9

About N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3180630) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3180630
Molecular FormulaC31H37FN4O3
Molecular Weight532.66 g/mol
Exact Mass532.28
IUPAC NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H37FN4O3/c32-25-13-11-24(12-14-25)29(30(37)33-26-9-5-2-6-10-26)36(18-17-35-19-21-39-22-20-35)31(38)28-16-15-27(34-28)23-7-3-1-4-8-23/h1,3-4,7-8,11-16,26,29,34H,2,5-6,9-10,17-22H2,(H,33,37)
InChIKeyKGFNJNKXZDKHJK-UHFFFAOYSA-N
XLogP4.79
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3180630) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is KGFNJNKXZDKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3/c32-25-13-11-24(12-14-25)29(30(37)33-26-9-5-2-6-10-26)36(18-17-35-19-21-39-22-20-35)31(38)28-16-15-27(34-28)23-7-3-1-4-8-23/h1,3-4,7-8,11-16,26,29,34H,2,5-6,9-10,17-22H2,(H,33,37).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 532.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3180630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).