3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile

C131H146F4N48O8 — CID 159990291

IUPAC3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
SMILESC[C@@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/4C17H20N6O.C16H16F2N6O.2C16H18N6O.C15H14F2N6O/c3*1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16;18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16;17-16(18)9-24(12(25)2-5-19)15(16)4-1-7-23(8-15)14-11-3-6-20-13(11)21-10-22-14;1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15;16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h3*4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21);4,8,12H,1-3,5-6,9-11H2,(H,19,20,21);3,6,10H,1-2,4,7-9H2,(H,20,21,22);3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3,7,11H,1-2,4-5,8-10H2,(H,18,19,20);2,5,9H,1,3,6-8H2,(H,19,20,21)/t2*12-,17+;12-,17-;17-;15-;11-,16-;16-;14-/m10010010/s1
InChIKeyOGWBVSPOVJAOFY-TURYLIDJSA-N
MW2596.93 g/mol
LogP12.63
Rot. Bonds16

About 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile

3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile (PubChem CID 159990291) has the molecular formula C131H146F4N48O8 and a molecular weight of 2596.93 g/mol. Its IUPAC name is 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
PubChem CID159990291
Molecular FormulaC131H146F4N48O8
Molecular Weight2596.93 g/mol
Exact Mass2595.24
IUPAC Name3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile
SMILESC[C@@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/4C17H20N6O.C16H16F2N6O.2C16H18N6O.C15H14F2N6O/c3*1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16;18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16;17-16(18)9-24(12(25)2-5-19)15(16)4-1-7-23(8-15)14-11-3-6-20-13(11)21-10-22-14;1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15;16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h3*4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21);4,8,12H,1-3,5-6,9-11H2,(H,19,20,21);3,6,10H,1-2,4,7-9H2,(H,20,21,22);3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3,7,11H,1-2,4-5,8-10H2,(H,18,19,20);2,5,9H,1,3,6-8H2,(H,19,20,21)/t2*12-,17+;12-,17-;17-;15-;11-,16-;16-;14-/m10010010/s1
InChIKeyOGWBVSPOVJAOFY-TURYLIDJSA-N
XLogP12.63
TPSA711.28 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds16
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002596.93
LogP ≤ 512.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The IUPAC name of 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile (CID 159990291) is 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The canonical SMILES for 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile is C[C@@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)[C@@]12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
The InChIKey is OGWBVSPOVJAOFY-TURYLIDJSA-N. The full InChI is InChI=1S/4C17H20N6O.C16H16F2N6O.2C16H18N6O.C15H14F2N6O/c3*1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16;18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16;17-16(18)9-24(12(25)2-5-19)15(16)4-1-7-23(8-15)14-11-3-6-20-13(11)21-10-22-14;1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;17-6-2-13(23)22-9-5-16(22)4-1-8-21(10-16)15-12-3-7-18-14(12)19-11-20-15;16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13/h3*4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21);4,8,12H,1-3,5-6,9-11H2,(H,19,20,21);3,6,10H,1-2,4,7-9H2,(H,20,21,22);3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3,7,11H,1-2,4-5,8-10H2,(H,18,19,20);2,5,9H,1,3,6-8H2,(H,19,20,21)/t2*12-,17+;12-,17-;17-;15-;11-,16-;16-;14-/m10010010/s1.
What are the key properties of 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile?
3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile has a molecular weight of 2596.93 g/mol, XLogP of 12.63, 16 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(4S)-3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-[(3S,4S)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-oxo-3-[(5R)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile;3-oxo-3-[(4R)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]propanenitrile is sourced from PubChem (CID 159990291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).