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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C55H54ClF10N17O5Si — CID 173109934

IUPAC3-[(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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nccc(C(F)F)c5Cl)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nccc(C(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClF2N8OSi.C23H19F2N9.2C2HF3O2/c1-41(2,3)13-12-40-18-38-11-7-22-25(34-17-35-27(22)38)20-14-36-39(16-20)23(4-8-32)19-6-10-37(15-19)28-24(29)21(26(30)31)5-9-33-28;24-21(25)16-2-7-29-23(18(16)9-27)33-8-4-14(11-33)19(1-5-26)34-12-15(10-32-34)20-17-3-6-28-22(17)31-13-30-20;2*3-2(4,5)1(6)7/h5,7,9,11,14,16-17,19,23,26H,4,6,10,12-13,15,18H2,1-3H3;2-3,6-7,10,12-14,19,21H,1,4,8,11H2,(H,28,30,31);2*(H,6,7)/t19-,23?;14-,19-;;/m00../s1
InChIKeyRJPJESYWCZASJH-YWRQBEDDSA-N
MW1286.67 g/mol
LogP11.85
Rot. Bonds17

About 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173109934) has the molecular formula C55H54ClF10N17O5Si and a molecular weight of 1286.67 g/mol. Its IUPAC name is 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID173109934
Molecular FormulaC55H54ClF10N17O5Si
Molecular Weight1286.67 g/mol
Exact Mass1285.38
IUPAC Name3-[(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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nccc(C(F)F)c5Cl)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nccc(C(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClF2N8OSi.C23H19F2N9.2C2HF3O2/c1-41(2,3)13-12-40-18-38-11-7-22-25(34-17-35-27(22)38)20-14-36-39(16-20)23(4-8-32)19-6-10-37(15-19)28-24(29)21(26(30)31)5-9-33-28;24-21(25)16-2-7-29-23(18(16)9-27)33-8-4-14(11-33)19(1-5-26)34-12-15(10-32-34)20-17-3-6-28-22(17)31-13-30-20;2*3-2(4,5)1(6)7/h5,7,9,11,14,16-17,19,23,26H,4,6,10,12-13,15,18H2,1-3H3;2-3,6-7,10,12-14,19,21H,1,4,8,11H2,(H,28,30,31);2*(H,6,7)/t19-,23?;14-,19-;;/m00../s1
InChIKeyRJPJESYWCZASJH-YWRQBEDDSA-N
XLogP11.85
TPSA295.38 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.67
LogP ≤ 511.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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)-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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 173109934) is 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nccc(C(F)F)c5Cl)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nccc(C(F)F)c2C#N)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)-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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJPJESYWCZASJH-YWRQBEDDSA-N. The full InChI is InChI=1S/C28H33ClF2N8OSi.C23H19F2N9.2C2HF3O2/c1-41(2,3)13-12-40-18-38-11-7-22-25(34-17-35-27(22)38)20-14-36-39(16-20)23(4-8-32)19-6-10-37(15-19)28-24(29)21(26(30)31)5-9-33-28;24-21(25)16-2-7-29-23(18(16)9-27)33-8-4-14(11-33)19(1-5-26)34-12-15(10-32-34)20-17-3-6-28-22(17)31-13-30-20;2*3-2(4,5)1(6)7/h5,7,9,11,14,16-17,19,23,26H,4,6,10,12-13,15,18H2,1-3H3;2-3,6-7,10,12-14,19,21H,1,4,8,11H2,(H,28,30,31);2*(H,6,7)/t19-,23?;14-,19-;;/m00../s1.
What are the key properties of 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1286.67 g/mol, XLogP of 11.85, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173109934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).