3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine

C24H30F3N9O — CID 176647524

About 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine

3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine (PubChem CID 176647524) has the molecular formula C24H30F3N9O and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
• PubChem CID: 176647524
• Molecular Formula: C24H30F3N9O
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.25
• IUPAC Name: 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
• SMILES: [H]/N=C/c1c(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C24H30F3N9O/c1-14-13-37-10-9-35(14)20-11-17(18(12-28)23(32-20)31-19-5-8-30-33-19)21-15(2)34-36(22(21)24(25,26)27)16-3-6-29-7-4-16/h5,8,11-12,14,16,28-29H,3-4,6-7,9-10,13H2,1-2H3,(H2,30,31,32,33)/b28-12+/t14-/m1/s1
• InChIKey: UHKLCEOMTPEAHH-AXHBICFESA-N
• XLogP: 3.89
• TPSA: 119.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The IUPAC name of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine (CID 176647524) is 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine.

What is the SMILES notation for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The canonical SMILES for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine is [H]/N=C/c1c(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?

The InChIKey is UHKLCEOMTPEAHH-AXHBICFESA-N. The full InChI is InChI=1S/C24H30F3N9O/c1-14-13-37-10-9-35(14)20-11-17(18(12-28)23(32-20)31-19-5-8-30-33-19)21-15(2)34-36(22(21)24(25,26)27)16-3-6-29-7-4-16/h5,8,11-12,14,16,28-29H,3-4,6-7,9-10,13H2,1-2H3,(H2,30,31,32,33)/b28-12+/t14-/m1/s1.

What are the key properties of 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?

3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine has a molecular weight of 517.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 176647524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).