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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

C82H91F6N29O6 — CID 160829936

IUPAC3-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1N(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
InChIInChI=1S/C17H18F2N6O.C17H20N6O.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;1-12-17(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);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
InChIKeySGQYJUGCUKQHLB-LQYJUDOCSA-N
MW1692.81 g/mol
LogP8.20
Rot. Bonds10

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-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 160829936) has the molecular formula C82H91F6N29O6 and a molecular weight of 1692.81 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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
PubChem CID160829936
Molecular FormulaC82H91F6N29O6
Molecular Weight1692.81 g/mol
Exact Mass1691.76
IUPAC Name3-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1N(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
InChIInChI=1S/C17H18F2N6O.C17H20N6O.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;1-12-17(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);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
InChIKeySGQYJUGCUKQHLB-LQYJUDOCSA-N
XLogP8.20
TPSA440.99 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001692.81
LogP ≤ 58.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile with MolForge

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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-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (CID 160829936) 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-[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-[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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is 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-[6-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The InChIKey is SGQYJUGCUKQHLB-LQYJUDOCSA-N. The full InChI is InChI=1S/C17H18F2N6O.C17H20N6O.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;1-12-17(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);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-[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-[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 1692.81 g/mol, XLogP of 8.20, 10 rotatable bonds, 6 hydrogen bond donors, and 25 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-[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 160829936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).