4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C23H27ClFN5O — CID 123598919

About 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 123598919) has the molecular formula C23H27ClFN5O and a molecular weight of 443.95 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 123598919
• Molecular Formula: C23H27ClFN5O
• Molecular Weight: 443.95 g/mol
• Exact Mass: 443.19
• IUPAC Name: 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: N#CC1(CNc2nc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1
• InChI: InChI=1S/C23H27ClFN5O/c24-18-13-27-21(29-16-4-2-1-3-5-16)12-17(18)20-7-6-19(25)22(30-20)28-15-23(14-26)8-10-31-11-9-23/h6-7,12-13,16H,1-5,8-11,15H2,(H,27,29)(H,28,30)
• InChIKey: OVGLIEPOGHRMDA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.95
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 123598919) is 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2nc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is OVGLIEPOGHRMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O/c24-18-13-27-21(29-16-4-2-1-3-5-16)12-17(18)20-7-6-19(25)22(30-20)28-15-23(14-26)8-10-31-11-9-23/h6-7,12-13,16H,1-5,8-11,15H2,(H,27,29)(H,28,30).

What are the key properties of 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 443.95 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 123598919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).