(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen

C46H50N12 — CID 164586997

About (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen

(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen (PubChem CID 164586997) has the molecular formula C46H50N12 and a molecular weight of 770.99 g/mol. Its IUPAC name is (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
• PubChem CID: 164586997
• Molecular Formula: C46H50N12
• Molecular Weight: 770.99 g/mol
• Exact Mass: 770.43
• IUPAC Name: (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
• SMILES: Cc1c(C#N)ccc2c1CCC[C@H]2Nc1ccc2cnn(-c3cnn(C)c3)c2c1.[H]/N=C/c1ccc(N[C@H]2CCCc3c2ccc(C#N)c3C)cc1Nc1cnn(C)c1.[H][H].[H][H]
• InChI: InChI=1S/C23H22N6.C23H24N6.2H2/c1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17-12-26-29(23(17)10-18)19-13-25-28(2)14-19;1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17(12-25)23(10-18)28-19-13-26-29(2)14-19;;/h6-10,12-14,22,27H,3-5H2,1-2H3;6-10,12-14,22,25,27-28H,3-5H2,1-2H3;2*1H/b;25-12+;;/t2*22-;;/m10../s1
• InChIKey: VPOMZVMONDNCNQ-DSNWSUIQSA-N
• XLogP: 9.75
• TPSA: 160.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.99
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
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)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?

The IUPAC name of (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen (CID 164586997) is (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen.

What is the SMILES notation for (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?

The canonical SMILES for (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen is Cc1c(C#N)ccc2c1CCC[C@H]2Nc1ccc2cnn(-c3cnn(C)c3)c2c1.[H]/N=C/c1ccc(N[C@H]2CCCc3c2ccc(C#N)c3C)cc1Nc1cnn(C)c1.[H][H].[H][H].

What is the InChIKey of (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?

The InChIKey is VPOMZVMONDNCNQ-DSNWSUIQSA-N. The full InChI is InChI=1S/C23H22N6.C23H24N6.2H2/c1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17-12-26-29(23(17)10-18)19-13-25-28(2)14-19;1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17(12-25)23(10-18)28-19-13-26-29(2)14-19;;/h6-10,12-14,22,27H,3-5H2,1-2H3;6-10,12-14,22,25,27-28H,3-5H2,1-2H3;2*1H/b;25-12+;;/t2*22-;;/m10../s1.

What are the key properties of (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?

(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen has a molecular weight of 770.99 g/mol, XLogP of 9.75, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen is sourced from PubChem (CID 164586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).