methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate

C26H26F6N8O2 — CID 162586691

About methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate

methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate (PubChem CID 162586691) has the molecular formula C26H26F6N8O2 and a molecular weight of 596.54 g/mol. Its IUPAC name is methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate
• PubChem CID: 162586691
• Molecular Formula: C26H26F6N8O2
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.21
• IUPAC Name: methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate
• SMILES: [H]/N=C(\C(=CN)C(=O)OC)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
• InChI: InChI=1S/C26H26F6N8O2/c1-38-13-17(11-37-38)16-9-35-24(36-10-16)40(20-3-4-39(14-20)22(34)21(8-33)23(41)42-2)12-15-5-18(25(27,28)29)7-19(6-15)26(30,31)32/h5-11,13,20,34H,3-4,12,14,33H2,1-2H3/b21-8?,34-22+
• InChIKey: ZJNDUJUIWPJHLQ-KEXQLCJSSA-N
• XLogP: 3.99
• TPSA: 126.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate?

The IUPAC name of methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate (CID 162586691) is methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate.

What is the SMILES notation for methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate?

The canonical SMILES for methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate is [H]/N=C(\C(=CN)C(=O)OC)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1.

What is the InChIKey of methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate?

The InChIKey is ZJNDUJUIWPJHLQ-KEXQLCJSSA-N. The full InChI is InChI=1S/C26H26F6N8O2/c1-38-13-17(11-37-38)16-9-35-24(36-10-16)40(20-3-4-39(14-20)22(34)21(8-33)23(41)42-2)12-15-5-18(25(27,28)29)7-19(6-15)26(30,31)32/h5-11,13,20,34H,3-4,12,14,33H2,1-2H3/b21-8?,34-22+.

What are the key properties of methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate?

methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate has a molecular weight of 596.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate is sourced from PubChem (CID 162586691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).