(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate

C154H230N22O16 — CID 158196323

About (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate (PubChem CID 158196323) has the molecular formula C154H230N22O16 and a molecular weight of 2645.67 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate
• PubChem CID: 158196323
• Molecular Formula: C154H230N22O16
• Molecular Weight: 2645.67 g/mol
• Exact Mass: 2643.79
• IUPAC Name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)n1ccc2c(C[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Cc1ncnc2[nH]ccc12.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C39H56N6O3.C38H57N5O4.2C22H40O4.C17H18N6.C16H19N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-48-37(47)23-22-36(46)44-27-25-34-38(41-31-42-39(34)44)33-29-43-45(30-33)35(24-26-40)32-20-17-18-21-32;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-47-37(46)20-19-36(45)43-26-23-33-34(40-30-41-38(33)43)28-32-29-42(25-22-31(32)2)35(44)21-24-39;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-11-4-7-21(15(22)2-5-17)9-12(11)8-14-13-3-6-18-16(13)20-10-19-14/h9-10,25,27,29-32,35H,2-8,11-24,28H2,1H3;10-11,23,26,30-32H,3-9,12-22,25,27-29H2,1-2H3;2*9-10H,2-8,11-20H2,1H3,(H,23,24);6,8-12,15H,1-5H2,(H,19,20,21);3,6,10-12H,2,4,7-9H2,1H3,(H,18,19,20)/b10-9-;11-10-;2*10-9-;;/t35-;31-,32+;;;15-;11-,12+/m11..11/s1
• InChIKey: GAJNDBGCIPSLAW-QZWPFJOWSA-N
• XLogP: 36.54
• TPSA: 529.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 90
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2645.67
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate?

The IUPAC name of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate (CID 158196323) is (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate.

What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate?

The canonical SMILES for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)O.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)n1ccc2c(C[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Cc1ncnc2[nH]ccc12.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate?

The InChIKey is GAJNDBGCIPSLAW-QZWPFJOWSA-N. The full InChI is InChI=1S/C39H56N6O3.C38H57N5O4.2C22H40O4.C17H18N6.C16H19N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-48-37(47)23-22-36(46)44-27-25-34-38(41-31-42-39(34)44)33-29-43-45(30-33)35(24-26-40)32-20-17-18-21-32;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-47-37(46)20-19-36(45)43-26-23-33-34(40-30-41-38(33)43)28-32-29-42(25-22-31(32)2)35(44)21-24-39;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-11-4-7-21(15(22)2-5-17)9-12(11)8-14-13-3-6-18-16(13)20-10-19-14/h9-10,25,27,29-32,35H,2-8,11-24,28H2,1H3;10-11,23,26,30-32H,3-9,12-22,25,27-29H2,1-2H3;2*9-10H,2-8,11-20H2,1H3,(H,23,24);6,8-12,15H,1-5H2,(H,19,20,21);3,6,10-12H,2,4,7-9H2,1H3,(H,18,19,20)/b10-9-;11-10-;2*10-9-;;/t35-;31-,32+;;;15-;11-,12+/m11..11/s1.

What are the key properties of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate?

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate has a molecular weight of 2645.67 g/mol, XLogP of 36.54, 90 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(3R,4R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)piperidin-1-yl]-3-oxopropanenitrile;bis(4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid);[(Z)-octadec-9-enyl] 4-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate;[(Z)-octadec-9-enyl] 4-[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxobutanoate is sourced from PubChem (CID 158196323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).