(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

C50H52Cl2F6N8O8S2 — CID 160553412

IUPAC(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1.O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1
InChIInChI=1S/2C25H26ClF3N4O4S/c2*26-21-7-2-1-6-20(21)22(23(34)30-18-13-25(28,29)14-18)33(19-5-3-4-17(27)12-19)24(35)16-8-9-32(15-16)38(36,37)31-10-11-31/h2*1-7,12,16,18,22H,8-11,13-15H2,(H,30,34)/t16-,22+;16-,22-/m11/s1
InChIKeyQYJFRRSMWCZGPL-JVBFKMNESA-N
MW1142.04 g/mol
LogP6.70
Rot. Bonds16

About (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 160553412) has the molecular formula C50H52Cl2F6N8O8S2 and a molecular weight of 1142.04 g/mol. Its IUPAC name is (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID160553412
Molecular FormulaC50H52Cl2F6N8O8S2
Molecular Weight1142.04 g/mol
Exact Mass1140.26
IUPAC Name(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1.O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1
InChIInChI=1S/2C25H26ClF3N4O4S/c2*26-21-7-2-1-6-20(21)22(23(34)30-18-13-25(28,29)14-18)33(19-5-3-4-17(27)12-19)24(35)16-8-9-32(15-16)38(36,37)31-10-11-31/h2*1-7,12,16,18,22H,8-11,13-15H2,(H,30,34)/t16-,22+;16-,22-/m11/s1
InChIKeyQYJFRRSMWCZGPL-JVBFKMNESA-N
XLogP6.70
TPSA179.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.04
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 130470320
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
CID 123151084
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 123289393
1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 137496877
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123830966
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-2-carboxamide
CID 123460691
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 90469108
tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate
CID 155769566
methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 123152243
methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664419
(3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-2-(4-methyl-2-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxamide
CID 158574290
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 123503927

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (CID 160553412) is (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1.O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1.
What is the InChIKey of (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is QYJFRRSMWCZGPL-JVBFKMNESA-N. The full InChI is InChI=1S/2C25H26ClF3N4O4S/c2*26-21-7-2-1-6-20(21)22(23(34)30-18-13-25(28,29)14-18)33(19-5-3-4-17(27)12-19)24(35)16-8-9-32(15-16)38(36,37)31-10-11-31/h2*1-7,12,16,18,22H,8-11,13-15H2,(H,30,34)/t16-,22+;16-,22-/m11/s1.
What are the key properties of (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?
(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 1142.04 g/mol, XLogP of 6.70, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 160553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).