3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

C47H51F6N17O5SSi — CID 173022068

IUPAC3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCNC4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2ncc3ncsc3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7OSi.C21H18N10S.2C2HF3O2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;22-4-1-17(13-3-6-30(9-13)21-24-8-16-20(29-21)32-12-27-16)31-10-14(7-28-31)18-15-2-5-23-19(15)26-11-25-18;2*3-2(4,5)1(6)7/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;2,5,7-8,10-13,17H,1,3,6,9H2,(H,23,25,26);2*(H,6,7)/t17-,20?;13-,17-;;/m00../s1
InChIKeyKVHCDLGSSVPQPG-DFVXNXDTSA-N
MW1108.18 g/mol
LogP8.14
Rot. Bonds14

About 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173022068) has the molecular formula C47H51F6N17O5SSi and a molecular weight of 1108.18 g/mol. Its IUPAC name is 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID173022068
Molecular FormulaC47H51F6N17O5SSi
Molecular Weight1108.18 g/mol
Exact Mass1107.37
IUPAC Name3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCNC4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2ncc3ncsc3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N7OSi.C21H18N10S.2C2HF3O2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;22-4-1-17(13-3-6-30(9-13)21-24-8-16-20(29-21)32-12-27-16)31-10-14(7-28-31)18-15-2-5-23-19(15)26-11-25-18;2*3-2(4,5)1(6)7/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;2,5,7-8,10-13,17H,1,3,6,9H2,(H,23,25,26);2*(H,6,7)/t17-,20?;13-,17-;;/m00../s1
InChIKeyKVHCDLGSSVPQPG-DFVXNXDTSA-N
XLogP8.14
TPSA293.27 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.18
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 87167743
3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 87167747
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 158300617
6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[3,2-c]pyridine-7-carbonitrile;6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[3,2-c]pyridine-7-carbonitrile
CID 87167821
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 59589079
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66821637
3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 173109935
2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
CID 68775135
2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 66820913
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87570434

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (CID 173022068) is 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCNC4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2ncc3ncsc3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVHCDLGSSVPQPG-DFVXNXDTSA-N. The full InChI is InChI=1S/C22H31N7OSi.C21H18N10S.2C2HF3O2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;22-4-1-17(13-3-6-30(9-13)21-24-8-16-20(29-21)32-12-27-16)31-10-14(7-28-31)18-15-2-5-23-19(15)26-11-25-18;2*3-2(4,5)1(6)7/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;2,5,7-8,10-13,17H,1,3,6,9H2,(H,23,25,26);2*(H,6,7)/t17-,20?;13-,17-;;/m00../s1.
What are the key properties of 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1108.18 g/mol, XLogP of 8.14, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173022068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).