N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C77H95F2N19O11 — CID 159477389

About N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 159477389) has the molecular formula C77H95F2N19O11 and a molecular weight of 1500.72 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 159477389
• Molecular Formula: C77H95F2N19O11
• Molecular Weight: 1500.72 g/mol
• Exact Mass: 1499.74
• IUPAC Name: N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1.COC[C@@H](C)Oc1nc(C(=O)NCC2CC(F)(F)C2)nc(N2CCC(C3=NCc4ncccc43)CC2)n1.O=C(NC1[C@H]2COC[C@@H]12)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1
• InChI: InChI=1S/C27H32N6O4.C25H31F2N7O3.C25H32N6O4/c34-26(32-25-19-14-35-15-20(19)25)21-11-23(31-27(30-21)37-13-17-3-2-10-36-17)33-8-5-16(6-9-33)24-18-4-1-7-28-22(18)12-29-24;1-15(14-36-2)37-24-32-21(22(35)30-12-16-10-25(26,27)11-16)31-23(33-24)34-8-5-17(6-9-34)20-18-4-3-7-28-19(18)13-29-20;1-33-13-9-27-24(32)20-14-22(30-25(29-20)35-16-18-4-3-12-34-18)31-10-6-17(7-11-31)23-19-5-2-8-26-21(19)15-28-23/h1,4,7,11,16-17,19-20,25H,2-3,5-6,8-10,12-15H2,(H,32,34);3-4,7,15-17H,5-6,8-14H2,1-2H3,(H,30,35);2,5,8,14,17-18H,3-4,6-7,9-13,15-16H2,1H3,(H,27,32)/t17-,19-,20+,25?;15-;18-/m111/s1
• InChIKey: LWOCLBYYEMVDMM-JAIKNBMLSA-N
• XLogP: 6.72
• TPSA: 336.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 159477389) is N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1.COC[C@@H](C)Oc1nc(C(=O)NCC2CC(F)(F)C2)nc(N2CCC(C3=NCc4ncccc43)CC2)n1.O=C(NC1[C@H]2COC[C@@H]12)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1.

What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is LWOCLBYYEMVDMM-JAIKNBMLSA-N. The full InChI is InChI=1S/C27H32N6O4.C25H31F2N7O3.C25H32N6O4/c34-26(32-25-19-14-35-15-20(19)25)21-11-23(31-27(30-21)37-13-17-3-2-10-36-17)33-8-5-16(6-9-33)24-18-4-1-7-28-22(18)12-29-24;1-15(14-36-2)37-24-32-21(22(35)30-12-16-10-25(26,27)11-16)31-23(33-24)34-8-5-17(6-9-34)20-18-4-3-7-28-19(18)13-29-20;1-33-13-9-27-24(32)20-14-22(30-25(29-20)35-16-18-4-3-12-34-18)31-10-6-17(7-11-31)23-19-5-2-8-26-21(19)15-28-23/h1,4,7,11,16-17,19-20,25H,2-3,5-6,8-10,12-15H2,(H,32,34);3-4,7,15-17H,5-6,8-14H2,1-2H3,(H,30,35);2,5,8,14,17-18H,3-4,6-7,9-13,15-16H2,1H3,(H,27,32)/t17-,19-,20+,25?;15-;18-/m111/s1.

What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 1500.72 g/mol, XLogP of 6.72, 25 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 159477389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).