methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

C39H40ClF7N6O7 — CID 160542200

About methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 160542200) has the molecular formula C39H40ClF7N6O7 and a molecular weight of 873.22 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 160542200
• Molecular Formula: C39H40ClF7N6O7
• Molecular Weight: 873.22 g/mol
• Exact Mass: 872.25
• IUPAC Name: methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN.Cl
• InChI: InChI=1S/C25H27F4N3O5.C14H12F3N3O2.ClH/c1-24(2,3)37-23(35)32-13-16(26)10-19(32)20(33)7-5-14-9-18(30-12-17(14)22(34)36-4)15-6-8-21(31-11-15)25(27,28)29;1-22-13(21)10-7-19-11(4-9(10)5-18)8-2-3-12(20-6-8)14(15,16)17;/h6,8-9,11-12,16,19H,5,7,10,13H2,1-4H3;2-4,6-7H,5,18H2,1H3;1H/t16-,19+;;/m1../s1
• InChIKey: URAMXAGADHQCCX-GNQKOLAMSA-N
• XLogP: 7.63
• TPSA: 176.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.22
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?

The IUPAC name of methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (CID 160542200) is methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN.Cl.

What is the InChIKey of methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?

The InChIKey is URAMXAGADHQCCX-GNQKOLAMSA-N. The full InChI is InChI=1S/C25H27F4N3O5.C14H12F3N3O2.ClH/c1-24(2,3)37-23(35)32-13-16(26)10-19(32)20(33)7-5-14-9-18(30-12-17(14)22(34)36-4)15-6-8-21(31-11-15)25(27,28)29;1-22-13(21)10-7-19-11(4-9(10)5-18)8-2-3-12(20-6-8)14(15,16)17;/h6,8-9,11-12,16,19H,5,7,10,13H2,1-4H3;2-4,6-7H,5,18H2,1H3;1H/t16-,19+;;/m1../s1.

What are the key properties of methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?

methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 873.22 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 160542200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).