4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide

C25H35FN4O4S — CID 87413551

IUPAC4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
SMILESC=S(=O)(NC(=O)NC1CCC(C)CC1)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)c(F)c1
InChIInChI=1S/C25H35FN4O4S/c1-5-21-17(3)15-30(23(21)31)25(33)27-13-12-18-8-11-20(14-22(18)26)35(4,34)29-24(32)28-19-9-6-16(2)7-10-19/h8,11,14,16,19H,4-7,9-10,12-13,15H2,1-3H3,(H,27,33)(H2,28,29,32,34)
InChIKeyOVUGTWLCUURLAG-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.51
Rot. Bonds7

About 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide

4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide (PubChem CID 87413551) has the molecular formula C25H35FN4O4S and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
PubChem CID87413551
Molecular FormulaC25H35FN4O4S
Molecular Weight506.64 g/mol
Exact Mass506.24
IUPAC Name4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
SMILESC=S(=O)(NC(=O)NC1CCC(C)CC1)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)c(F)c1
InChIInChI=1S/C25H35FN4O4S/c1-5-21-17(3)15-30(23(21)31)25(33)27-13-12-18-8-11-20(14-22(18)26)35(4,34)29-24(32)28-19-9-6-16(2)7-10-19/h8,11,14,16,19H,4-7,9-10,12-13,15H2,1-3H3,(H,27,33)(H2,28,29,32,34)
InChIKeyOVUGTWLCUURLAG-UHFFFAOYSA-N
XLogP3.51
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide 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-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide?
The IUPAC name of 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide (CID 87413551) is 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide is C=S(=O)(NC(=O)NC1CCC(C)CC1)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)c(F)c1.
What is the InChIKey of 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide?
The InChIKey is OVUGTWLCUURLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4S/c1-5-21-17(3)15-30(23(21)31)25(33)27-13-12-18-8-11-20(14-22(18)26)35(4,34)29-24(32)28-19-9-6-16(2)7-10-19/h8,11,14,16,19H,4-7,9-10,12-13,15H2,1-3H3,(H,27,33)(H2,28,29,32,34).
What are the key properties of 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide?
4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 87413551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).