N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C31H37F4N5O5SSi — CID 175677649

IUPACN-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCSCO[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H37F4N5O5SSi/c1-30(2,3)47(5,6)44-16-21-24(43-18-46-4)23(32)28(45-21)40-15-20(13-10-14-36-29(42)31(33,34)35)22-25(37-17-38-26(22)40)39-27(41)19-11-8-7-9-12-19/h7-9,11-12,15,17,21,23-24,28H,14,16,18H2,1-6H3,(H,36,42)(H,37,38,39,41)/t21-,23-,24-,28-/m1/s1
InChIKeyVNOJYBNNHBTHNL-WBMMKZCBSA-N
MW695.81 g/mol
LogP5.68
Rot. Bonds10

About N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 175677649) has the molecular formula C31H37F4N5O5SSi and a molecular weight of 695.81 g/mol. Its IUPAC name is N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID175677649
Molecular FormulaC31H37F4N5O5SSi
Molecular Weight695.81 g/mol
Exact Mass695.22
IUPAC NameN-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCSCO[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H37F4N5O5SSi/c1-30(2,3)47(5,6)44-16-21-24(43-18-46-4)23(32)28(45-21)40-15-20(13-10-14-36-29(42)31(33,34)35)22-25(37-17-38-26(22)40)39-27(41)19-11-8-7-9-12-19/h7-9,11-12,15,17,21,23-24,28H,14,16,18H2,1-6H3,(H,36,42)(H,37,38,39,41)/t21-,23-,24-,28-/m1/s1
InChIKeyVNOJYBNNHBTHNL-WBMMKZCBSA-N
XLogP5.68
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677652
N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 162774675
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
CID 159914304
CID 159914304
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677660
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
CID 174107022
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 175677649) is N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CSCO[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is VNOJYBNNHBTHNL-WBMMKZCBSA-N. The full InChI is InChI=1S/C31H37F4N5O5SSi/c1-30(2,3)47(5,6)44-16-21-24(43-18-46-4)23(32)28(45-21)40-15-20(13-10-14-36-29(42)31(33,34)35)22-25(37-17-38-26(22)40)39-27(41)19-11-8-7-9-12-19/h7-9,11-12,15,17,21,23-24,28H,14,16,18H2,1-6H3,(H,36,42)(H,37,38,39,41)/t21-,23-,24-,28-/m1/s1.
What are the key properties of N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 695.81 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 175677649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).