N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide

C19H17F2IN4O2 — CID 155754843

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(Cc2cccc(I)c2)c1
InChIInChI=1S/C19H17F2IN4O2/c20-19(21)7-16(8-23)26(12-19)17(27)9-24-18(28)14-4-5-25(11-14)10-13-2-1-3-15(22)6-13/h1-6,11,16H,7,9-10,12H2,(H,24,28)/t16-/m0/s1
InChIKeyAZUZDDRLVXGSTH-INIZCTEOSA-N
MW498.27 g/mol
LogP2.63
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide (PubChem CID 155754843) has the molecular formula C19H17F2IN4O2 and a molecular weight of 498.27 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
PubChem CID155754843
Molecular FormulaC19H17F2IN4O2
Molecular Weight498.27 g/mol
Exact Mass498.04
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(Cc2cccc(I)c2)c1
InChIInChI=1S/C19H17F2IN4O2/c20-19(21)7-16(8-23)26(12-19)17(27)9-24-18(28)14-4-5-25(11-14)10-13-2-1-3-15(22)6-13/h1-6,11,16H,7,9-10,12H2,(H,24,28)/t16-/m0/s1
InChIKeyAZUZDDRLVXGSTH-INIZCTEOSA-N
XLogP2.63
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754729
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
CID 155754554
5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754629
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
CID 155754557
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
CID 155754731
3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754630
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 138683708
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
CID 138683897

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide (CID 155754843) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccn(Cc2cccc(I)c2)c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is AZUZDDRLVXGSTH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2IN4O2/c20-19(21)7-16(8-23)26(12-19)17(27)9-24-18(28)14-4-5-25(11-14)10-13-2-1-3-15(22)6-13/h1-6,11,16H,7,9-10,12H2,(H,24,28)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 498.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155754843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).