3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

C33H34F4N4O3 — CID 157351491

About 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (PubChem CID 157351491) has the molecular formula C33H34F4N4O3 and a molecular weight of 610.65 g/mol. Its IUPAC name is 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• PubChem CID: 157351491
• Molecular Formula: C33H34F4N4O3
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.26
• IUPAC Name: 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• SMILES: C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N
• InChI: InChI=1S/C33H34F4N4O3/c1-19-13-20(14-27(39)32(19)44-10-2-8-38)23-5-9-40-18-21(23)15-29(42)28-4-3-24(34)31(41-28)30-25(35)16-22(17-26(30)36)33(37)6-11-43-12-7-33/h3-5,9,16-20,27,32H,2,6-7,10-15,39H2,1H3/t19-,20+,27+,32-/m0/s1
• InChIKey: BHOXVLOQYLYJCZ-QMYOXORESA-N
• XLogP: 6.10
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The IUPAC name of 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (CID 157351491) is 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

What is the SMILES notation for 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The canonical SMILES for 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N.

What is the InChIKey of 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The InChIKey is BHOXVLOQYLYJCZ-QMYOXORESA-N. The full InChI is InChI=1S/C33H34F4N4O3/c1-19-13-20(14-27(39)32(19)44-10-2-8-38)23-5-9-40-18-21(23)15-29(42)28-4-3-24(34)31(41-28)30-25(35)16-22(17-26(30)36)33(37)6-11-43-12-7-33/h3-5,9,16-20,27,32H,2,6-7,10-15,39H2,1H3/t19-,20+,27+,32-/m0/s1.

What are the key properties of 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile has a molecular weight of 610.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is sourced from PubChem (CID 157351491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).