2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile

C22H25F2N7 — CID 154012581

About 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile

2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile (PubChem CID 154012581) has the molecular formula C22H25F2N7 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile
• PubChem CID: 154012581
• Molecular Formula: C22H25F2N7
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile
• SMILES: C/N=C/C1(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CCNCC1
• InChI: InChI=1S/C22H25F2N7/c1-26-14-21(3-7-27-8-4-21)17-11-19(29-18-10-16(13-25)2-6-28-18)30-20(12-17)31-9-5-22(23,24)15-31/h2,6,10-12,14,27H,3-5,7-9,15H2,1H3,(H,28,29,30)/b26-14+
• InChIKey: KGEMCSQKCWVNDO-VULFUBBASA-N
• XLogP: 3.26
• TPSA: 89.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile?

The IUPAC name of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile (CID 154012581) is 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile?

The canonical SMILES for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile is C/N=C/C1(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CCNCC1.

What is the InChIKey of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile?

The InChIKey is KGEMCSQKCWVNDO-VULFUBBASA-N. The full InChI is InChI=1S/C22H25F2N7/c1-26-14-21(3-7-27-8-4-21)17-11-19(29-18-10-16(13-25)2-6-28-18)30-20(12-17)31-9-5-22(23,24)15-31/h2,6,10-12,14,27H,3-5,7-9,15H2,1H3,(H,28,29,30)/b26-14+.

What are the key properties of 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile?

2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[4-(methyliminomethyl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 154012581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).