cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C77H90F4N18O12 — CID 159782396

About cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159782396) has the molecular formula C77H90F4N18O12 and a molecular weight of 1535.67 g/mol. Its IUPAC name is cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159782396
• Molecular Formula: C77H90F4N18O12
• Molecular Weight: 1535.67 g/mol
• Exact Mass: 1534.69
• IUPAC Name: cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)[C@@H]2CC2(F)F)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)[C@H]2CC2(F)F)C1.COC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.C[C@H]1CC[C@@H](Nc2c(C(=O)OC3CC3)cnc3[nH]ccc23)CN1C(=O)CC#N
• InChI: InChI=1S/2C20H24F2N4O3.C20H23N5O3.C17H19N5O3/c2*1-3-29-19(28)14-9-24-17-13(6-7-23-17)16(14)25-12-5-4-11(2)26(10-12)18(27)15-8-20(15,21)22;1-12-2-3-13(11-25(12)17(26)6-8-21)24-18-15-7-9-22-19(15)23-10-16(18)20(27)28-14-4-5-14;1-25-17(24)13-9-20-16-12(5-7-19-16)15(13)21-11-3-2-8-22(10-11)14(23)4-6-18/h2*6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H2,23,24,25);7,9-10,12-14H,2-6,11H2,1H3,(H2,22,23,24);5,7,9,11H,2-4,8,10H2,1H3,(H2,19,20,21)/t11-,12+,15+;11-,12+,15-;12-,13+;11-/m0001/s1
• InChIKey: NHNDNHDSCPKJJW-FKSWSZKRSA-N
• XLogP: 10.63
• TPSA: 396.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.67
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159782396) is cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)[C@@H]2CC2(F)F)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)[C@H]2CC2(F)F)C1.COC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.C[C@H]1CC[C@@H](Nc2c(C(=O)OC3CC3)cnc3[nH]ccc23)CN1C(=O)CC#N.

What is the InChIKey of cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is NHNDNHDSCPKJJW-FKSWSZKRSA-N. The full InChI is InChI=1S/2C20H24F2N4O3.C20H23N5O3.C17H19N5O3/c2*1-3-29-19(28)14-9-24-17-13(6-7-23-17)16(14)25-12-5-4-11(2)26(10-12)18(27)15-8-20(15,21)22;1-12-2-3-13(11-25(12)17(26)6-8-21)24-18-15-7-9-22-19(15)23-10-16(18)20(27)28-14-4-5-14;1-25-17(24)13-9-20-16-12(5-7-19-16)15(13)21-11-3-2-8-22(10-11)14(23)4-6-18/h2*6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H2,23,24,25);7,9-10,12-14H,2-6,11H2,1H3,(H2,22,23,24);5,7,9,11H,2-4,8,10H2,1H3,(H2,19,20,21)/t11-,12+,15+;11-,12+,15-;12-,13+;11-/m0001/s1.

What are the key properties of cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1535.67 g/mol, XLogP of 10.63, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).