2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide

C25H27F3N8O2 — CID 126680814

About 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide (PubChem CID 126680814) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide
• PubChem CID: 126680814
• Molecular Formula: C25H27F3N8O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2(C#N)CC2)n1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N8O2/c1-2-18(25(26,27)28)32-22(37)17-12-19(33-23(31-17)38-14-24(13-29)7-8-24)36-10-5-15(6-11-36)20-16-4-3-9-30-21(16)35-34-20/h3-4,9,12,15,18H,2,5-8,10-11,14H2,1H3,(H,32,37)(H,30,34,35)/t18-/m1/s1
• InChIKey: SSZGWPPYDOXOTK-GOSISDBHSA-N
• XLogP: 3.89
• TPSA: 132.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide (CID 126680814) is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2(C#N)CC2)n1)C(F)(F)F.

What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide?

The InChIKey is SSZGWPPYDOXOTK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-2-18(25(26,27)28)32-22(37)17-12-19(33-23(31-17)38-14-24(13-29)7-8-24)36-10-5-15(6-11-36)20-16-4-3-9-30-21(16)35-34-20/h3-4,9,12,15,18H,2,5-8,10-11,14H2,1H3,(H,32,37)(H,30,34,35)/t18-/m1/s1.

What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide?

2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).