3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

C99H111F6N35O7 — CID 157483568

About 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 157483568) has the molecular formula C99H111F6N35O7 and a molecular weight of 2017.20 g/mol. Its IUPAC name is 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
• PubChem CID: 157483568
• Molecular Formula: C99H111F6N35O7
• Molecular Weight: 2017.20 g/mol
• Exact Mass: 2015.93
• IUPAC Name: 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
• SMILES: CC1CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2.CC1N(c2ncnc3[nH]ccc23)CCC12CCCN2C(=O)CC#N.C[C@H](O)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CCC2(F)F
• InChI: InChI=1S/C17H18F2N6O.2C17H20N6O.C17H23N5O2.C16H16F2N6O.C15H14F2N6O/c18-17(19)5-9-24(15-12-3-7-21-14(12)22-11-23-15)10-16(17)4-1-8-25(16)13(26)2-6-20;1-12-4-8-23(14(24)2-6-18)17(12)5-9-22(10-17)16-13-3-7-19-15(13)20-11-21-16;1-12-17(5-2-9-23(17)14(24)3-7-18)6-10-22(12)16-13-4-8-19-15(13)20-11-21-16;1-12(23)16(24)22-9-3-6-17(22)5-2-8-21(10-17)15-13-4-7-18-14(13)19-11-20-15;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;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/h3,7,11H,1-2,4-5,8-10H2,(H,21,22,23);3,7,11-12H,2,4-5,8-10H2,1H3,(H,19,20,21);4,8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,20,21);4,7,11-12,23H,2-3,5-6,8-10H2,1H3,(H,18,19,20);3,6,10H,1-2,4,7-9H2,(H,20,21,22);2,5,9H,1,3,6-8H2,(H,19,20,21)/t;;;12-,17?;;/m...0../s1
• InChIKey: BWLCJYCUIGIUJD-PQLCMUCVSA-N
• XLogP: 9.88
• TPSA: 529.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.20
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (CID 157483568) is 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2.CC1N(c2ncnc3[nH]ccc23)CCC12CCCN2C(=O)CC#N.C[C@H](O)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CCC2(F)F.

What is the InChIKey of 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?

The InChIKey is BWLCJYCUIGIUJD-PQLCMUCVSA-N. The full InChI is InChI=1S/C17H18F2N6O.2C17H20N6O.C17H23N5O2.C16H16F2N6O.C15H14F2N6O/c18-17(19)5-9-24(15-12-3-7-21-14(12)22-11-23-15)10-16(17)4-1-8-25(16)13(26)2-6-20;1-12-4-8-23(14(24)2-6-18)17(12)5-9-22(10-17)16-13-3-7-19-15(13)20-11-21-16;1-12-17(5-2-9-23(17)14(24)3-7-18)6-10-22(12)16-13-4-8-19-15(13)20-11-21-16;1-12(23)16(24)22-9-3-6-17(22)5-2-8-21(10-17)15-13-4-7-18-14(13)19-11-20-15;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;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/h3,7,11H,1-2,4-5,8-10H2,(H,21,22,23);3,7,11-12H,2,4-5,8-10H2,1H3,(H,19,20,21);4,8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,20,21);4,7,11-12,23H,2-3,5-6,8-10H2,1H3,(H,18,19,20);3,6,10H,1-2,4,7-9H2,(H,20,21,22);2,5,9H,1,3,6-8H2,(H,19,20,21)/t;;;12-,17?;;/m...0../s1.

What are the key properties of 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?

3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 2017.20 g/mol, XLogP of 9.88, 12 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,6-difluoro-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;(2S)-2-hydroxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;3-[4-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile;3-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 157483568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).