1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C40H41F2N13O2 — CID 171406489

About 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406489) has the molecular formula C40H41F2N13O2 and a molecular weight of 773.85 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406489
• Molecular Formula: C40H41F2N13O2
• Molecular Weight: 773.85 g/mol
• Exact Mass: 773.35
• IUPAC Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc(N5CCC(=O)NC5=O)cc4)C(F)(F)C3)CC2)nn1
• InChI: InChI=1S/C40H41F2N13O2/c1-25(18-43)48-33-17-36(55-38-30(21-47-55)16-27(19-44)20-46-38)45-22-35(33)54-23-34(50-51-54)29-4-2-26(3-5-29)10-13-52-14-11-32(40(41,42)24-52)28-6-8-31(9-7-28)53-15-12-37(56)49-39(53)57/h6-9,16-17,20-23,25-26,29,32H,2-5,10-15,24H2,1H3,(H,45,48)(H,49,56,57)/t25-,26?,29?,32?/m1/s1
• InChIKey: HJKYDGMHTAYECC-QMWAXATLSA-N
• XLogP: 5.83
• TPSA: 186.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406489) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc(N5CCC(=O)NC5=O)cc4)C(F)(F)C3)CC2)nn1.

What is the InChIKey of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is HJKYDGMHTAYECC-QMWAXATLSA-N. The full InChI is InChI=1S/C40H41F2N13O2/c1-25(18-43)48-33-17-36(55-38-30(21-47-55)16-27(19-44)20-46-38)45-22-35(33)54-23-34(50-51-54)29-4-2-26(3-5-29)10-13-52-14-11-32(40(41,42)24-52)28-6-8-31(9-7-28)53-15-12-37(56)49-39(53)57/h6-9,16-17,20-23,25-26,29,32H,2-5,10-15,24H2,1H3,(H,45,48)(H,49,56,57)/t25-,26?,29?,32?/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 773.85 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,3-difluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).