(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

C23H20F4N8O4 — CID 130301695

IUPAC(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
SMILES[N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C23H20F4N8O4/c24-22(11-30-33-29)9-18(19(36)31-13-4-3-5-14(8-13)39-23(25,26)27)35(12-22)21(38)32-16-10-34(20(28)37)17-7-2-1-6-15(16)17/h1-8,10,18H,9,11-12H2,(H2,28,37)(H,31,36)(H,32,38)/t18-,22-/m0/s1
InChIKeyWGGKIYXZRBWYMM-AVRDEDQJSA-N
MW548.46 g/mol
LogP4.73
Rot. Bonds6

About (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130301695) has the molecular formula C23H20F4N8O4 and a molecular weight of 548.46 g/mol. Its IUPAC name is (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID130301695
Molecular FormulaC23H20F4N8O4
Molecular Weight548.46 g/mol
Exact Mass548.15
IUPAC Name(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
SMILES[N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C23H20F4N8O4/c24-22(11-30-33-29)9-18(19(36)31-13-4-3-5-14(8-13)39-23(25,26)27)35(12-22)21(38)32-16-10-34(20(28)37)17-7-2-1-6-15(16)17/h1-8,10,18H,9,11-12H2,(H2,28,37)(H,31,36)(H,32,38)/t18-,22-/m0/s1
InChIKeyWGGKIYXZRBWYMM-AVRDEDQJSA-N
XLogP4.73
TPSA167.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide (CID 130301695) is (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide is [N-]=[N+]=NC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is WGGKIYXZRBWYMM-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H20F4N8O4/c24-22(11-30-33-29)9-18(19(36)31-13-4-3-5-14(8-13)39-23(25,26)27)35(12-22)21(38)32-16-10-34(20(28)37)17-7-2-1-6-15(16)17/h1-8,10,18H,9,11-12H2,(H2,28,37)(H,31,36)(H,32,38)/t18-,22-/m0/s1.
What are the key properties of (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 548.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130301695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).