(5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C46H42F2N10O2 — CID 164587075

About (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

(5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 164587075) has the molecular formula C46H42F2N10O2 and a molecular weight of 804.91 g/mol. Its IUPAC name is (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• PubChem CID: 164587075
• Molecular Formula: C46H42F2N10O2
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.35
• IUPAC Name: (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• SMILES: Cc1cc2cnn(-c3cnn(C)c3)c2cc1O[C@@H]1CCCc2c1ccc(C#N)c2F.[H]/N=C/c1cc(C)c(O[C@H]2CCCc3c2ccc(C#N)c3F)cc1Nc1cnn(C)c1
• InChI: InChI=1S/C23H20FN5O.C23H22FN5O/c1-14-8-16-11-27-29(17-12-26-28(2)13-17)20(16)9-22(14)30-21-5-3-4-19-18(21)7-6-15(10-25)23(19)24;1-14-8-16(11-26)20(28-17-12-27-29(2)13-17)9-22(14)30-21-5-3-4-19-18(21)7-6-15(10-25)23(19)24/h6-9,11-13,21H,3-5H2,1-2H3;6-9,11-13,21,26,28H,3-5H2,1-2H3/b;26-11+/t2*21-/m10/s1
• InChIKey: KSQLRLLJKWPZDA-CVZZPLNWSA-N
• XLogP: 9.47
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The IUPAC name of (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 164587075) is (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

What is the SMILES notation for (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The canonical SMILES for (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is Cc1cc2cnn(-c3cnn(C)c3)c2cc1O[C@@H]1CCCc2c1ccc(C#N)c2F.[H]/N=C/c1cc(C)c(O[C@H]2CCCc3c2ccc(C#N)c3F)cc1Nc1cnn(C)c1.

What is the InChIKey of (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The InChIKey is KSQLRLLJKWPZDA-CVZZPLNWSA-N. The full InChI is InChI=1S/C23H20FN5O.C23H22FN5O/c1-14-8-16-11-27-29(17-12-26-28(2)13-17)20(16)9-22(14)30-21-5-3-4-19-18(21)7-6-15(10-25)23(19)24;1-14-8-16(11-26)20(28-17-12-27-29(2)13-17)9-22(14)30-21-5-3-4-19-18(21)7-6-15(10-25)23(19)24/h6-9,11-13,21H,3-5H2,1-2H3;6-9,11-13,21,26,28H,3-5H2,1-2H3/b;26-11+/t2*21-/m10/s1.

What are the key properties of (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

(5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 804.91 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 164587075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).