(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide

C30H33F2N3O3S — CID 144911989

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(C#CS(C)(C)C)ccc12
InChIInChI=1S/C30H33F2N3O3S/c1-19-7-6-8-22(29(19)32)15-33-30(38)27-14-23(31)16-35(27)28(37)18-34-17-25(20(2)36)24-10-9-21(13-26(24)34)11-12-39(3,4)5/h6-10,13,17,23,27H,14-16,18H2,1-5H3,(H,33,38)/t23-,27+/m1/s1
InChIKeyOKQZVLVJDHDQRR-KCWPFWIISA-N
MW553.68 g/mol
LogP4.55
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 144911989) has the molecular formula C30H33F2N3O3S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID144911989
Molecular FormulaC30H33F2N3O3S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(C#CS(C)(C)C)ccc12
InChIInChI=1S/C30H33F2N3O3S/c1-19-7-6-8-22(29(19)32)15-33-30(38)27-14-23(31)16-35(27)28(37)18-34-17-25(20(2)36)24-10-9-21(13-26(24)34)11-12-39(3,4)5/h6-10,13,17,23,27H,14-16,18H2,1-5H3,(H,33,38)/t23-,27+/m1/s1
InChIKeyOKQZVLVJDHDQRR-KCWPFWIISA-N
XLogP4.55
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 144911989) is (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(C#CS(C)(C)C)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OKQZVLVJDHDQRR-KCWPFWIISA-N. The full InChI is InChI=1S/C30H33F2N3O3S/c1-19-7-6-8-22(29(19)32)15-33-30(38)27-14-23(31)16-35(27)28(37)18-34-17-25(20(2)36)24-10-9-21(13-26(24)34)11-12-39(3,4)5/h6-10,13,17,23,27H,14-16,18H2,1-5H3,(H,33,38)/t23-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144911989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).