(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

C25H35FN6O4Si — CID 23844267

IUPAC(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12
InChIInChI=1S/C25H35FN6O4Si/c1-15-22(37(2,3)26)21(8-11-32-14-17(9-12-33)30-31-32)36-25(15)18-13-16(6-7-19(18)29-24(25)35)28-23(34)20-5-4-10-27-20/h6-7,13-15,20-22,27,33H,4-5,8-12H2,1-3H3,(H,28,34)(H,29,35)/t15-,20+,21+,22-,25+/m0/s1
InChIKeyRDUWNYDRACQYBH-WUUSQZEJSA-N
MW530.68 g/mol
LogP2.32
Rot. Bonds8

About (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (PubChem CID 23844267) has the molecular formula C25H35FN6O4Si and a molecular weight of 530.68 g/mol. Its IUPAC name is (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
PubChem CID23844267
Molecular FormulaC25H35FN6O4Si
Molecular Weight530.68 g/mol
Exact Mass530.25
IUPAC Name(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12
InChIInChI=1S/C25H35FN6O4Si/c1-15-22(37(2,3)26)21(8-11-32-14-17(9-12-33)30-31-32)36-25(15)18-13-16(6-7-19(18)29-24(25)35)28-23(34)20-5-4-10-27-20/h6-7,13-15,20-22,27,33H,4-5,8-12H2,1-3H3,(H,28,34)(H,29,35)/t15-,20+,21+,22-,25+/m0/s1
InChIKeyRDUWNYDRACQYBH-WUUSQZEJSA-N
XLogP2.32
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (CID 23844267) is (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12.
What is the InChIKey of (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is RDUWNYDRACQYBH-WUUSQZEJSA-N. The full InChI is InChI=1S/C25H35FN6O4Si/c1-15-22(37(2,3)26)21(8-11-32-14-17(9-12-33)30-31-32)36-25(15)18-13-16(6-7-19(18)29-24(25)35)28-23(34)20-5-4-10-27-20/h6-7,13-15,20-22,27,33H,4-5,8-12H2,1-3H3,(H,28,34)(H,29,35)/t15-,20+,21+,22-,25+/m0/s1.
What are the key properties of (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23844267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).