(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

C52H54Cl2F8N18O5Si — CID 173109678

IUPAC(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nc(Cl)c(N)cc5F)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nc(Cl)c(N)cc2F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClFN9OSi.C21H19ClFN9.2C2HF3O2/c1-40(2,3)11-10-39-17-37-9-6-20-24(32-16-33-26(20)37)19-13-34-38(15-19)23(4-7-30)18-5-8-36(14-18)27-21(29)12-22(31)25(28)35-27;22-19-16(25)7-15(23)21(30-19)31-6-3-12(9-31)17(1-4-24)32-10-13(8-29-32)18-14-2-5-26-20(14)28-11-27-18;2*3-2(4,5)1(6)7/h6,9,12-13,15-16,18,23H,4-5,8,10-11,14,17,31H2,1-3H3;2,5,7-8,10-12,17H,1,3,6,9,25H2,(H,26,27,28);2*(H,6,7)/t18-,23?;12-,17-;;/m00../s1
InChIKeyIFSSUPJPKWZWOJ-IWKHWEEFSA-N
MW1262.10 g/mol
LogP10.20
Rot. Bonds15

About (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173109678) has the molecular formula C52H54Cl2F8N18O5Si and a molecular weight of 1262.10 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID173109678
Molecular FormulaC52H54Cl2F8N18O5Si
Molecular Weight1262.10 g/mol
Exact Mass1260.35
IUPAC Name(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nc(Cl)c(N)cc5F)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nc(Cl)c(N)cc2F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClFN9OSi.C21H19ClFN9.2C2HF3O2/c1-40(2,3)11-10-39-17-37-9-6-20-24(32-16-33-26(20)37)19-13-34-38(15-19)23(4-7-30)18-5-8-36(14-18)27-21(29)12-22(31)25(28)35-27;22-19-16(25)7-15(23)21(30-19)31-6-3-12(9-31)17(1-4-24)32-10-13(8-29-32)18-14-2-5-26-20(14)28-11-27-18;2*3-2(4,5)1(6)7/h6,9,12-13,15-16,18,23H,4-5,8,10-11,14,17,31H2,1-3H3;2,5,7-8,10-12,17H,1,3,6,9,25H2,(H,26,27,28);2*(H,6,7)/t18-,23?;12-,17-;;/m00../s1
InChIKeyIFSSUPJPKWZWOJ-IWKHWEEFSA-N
XLogP10.20
TPSA323.63 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.10
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (CID 173109678) is (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5nc(Cl)c(N)cc5F)C4)c3)ncnc21.N#CC[C@@H]([C@H]1CCN(c2nc(Cl)c(N)cc2F)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 (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IFSSUPJPKWZWOJ-IWKHWEEFSA-N. The full InChI is InChI=1S/C27H33ClFN9OSi.C21H19ClFN9.2C2HF3O2/c1-40(2,3)11-10-39-17-37-9-6-20-24(32-16-33-26(20)37)19-13-34-38(15-19)23(4-7-30)18-5-8-36(14-18)27-21(29)12-22(31)25(28)35-27;22-19-16(25)7-15(23)21(30-19)31-6-3-12(9-31)17(1-4-24)32-10-13(8-29-32)18-14-2-5-26-20(14)28-11-27-18;2*3-2(4,5)1(6)7/h6,9,12-13,15-16,18,23H,4-5,8,10-11,14,17,31H2,1-3H3;2,5,7-8,10-12,17H,1,3,6,9,25H2,(H,26,27,28);2*(H,6,7)/t18-,23?;12-,17-;;/m00../s1.
What are the key properties of (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1262.10 g/mol, XLogP of 10.20, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173109678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).