(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C32H34FIN6O2 — CID 139553414

IUPAC(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CC(CCc4ccc(I)c(F)c4)CN3C(=O)C3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C32H34FIN6O2/c1-39-29-12-10-21(14-27(29)37-38-39)17-36-31(41)30-15-22(8-7-20-9-11-26(34)25(33)13-20)19-40(30)32(42)28-16-24(18-35-28)23-5-3-2-4-6-23/h2-6,9-14,22,24,28,30,35H,7-8,15-19H2,1H3,(H,36,41)/t22?,24-,28?,30+/m1/s1
InChIKeyBNYHMNJSRUDTTI-YSLGVCKCSA-N
MW680.57 g/mol
LogP4.32
Rot. Bonds8

About (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553414) has the molecular formula C32H34FIN6O2 and a molecular weight of 680.57 g/mol. Its IUPAC name is (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553414
Molecular FormulaC32H34FIN6O2
Molecular Weight680.57 g/mol
Exact Mass680.18
IUPAC Name(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CC(CCc4ccc(I)c(F)c4)CN3C(=O)C3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C32H34FIN6O2/c1-39-29-12-10-21(14-27(29)37-38-39)17-36-31(41)30-15-22(8-7-20-9-11-26(34)25(33)13-20)19-40(30)32(42)28-16-24(18-35-28)23-5-3-2-4-6-23/h2-6,9-14,22,24,28,30,35H,7-8,15-19H2,1H3,(H,36,41)/t22?,24-,28?,30+/m1/s1
InChIKeyBNYHMNJSRUDTTI-YSLGVCKCSA-N
XLogP4.32
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-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 (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553414) is (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3CC(CCc4ccc(I)c(F)c4)CN3C(=O)C3C[C@@H](c4ccccc4)CN3)ccc21.
What is the InChIKey of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BNYHMNJSRUDTTI-YSLGVCKCSA-N. The full InChI is InChI=1S/C32H34FIN6O2/c1-39-29-12-10-21(14-27(29)37-38-39)17-36-31(41)30-15-22(8-7-20-9-11-26(34)25(33)13-20)19-40(30)32(42)28-16-24(18-35-28)23-5-3-2-4-6-23/h2-6,9-14,22,24,28,30,35H,7-8,15-19H2,1H3,(H,36,41)/t22?,24-,28?,30+/m1/s1.
What are the key properties of (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 680.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).