tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H43F2N5O4 — CID 170665255

About tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170665255) has the molecular formula C37H43F2N5O4 and a molecular weight of 659.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 170665255
• Molecular Formula: C37H43F2N5O4
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.33
• IUPAC Name: tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc4F)n3C3CC3)c(F)c2)CC1
• InChI: InChI=1S/C37H43F2N5O4/c1-36(2,3)47-34(45)42-17-13-23(14-18-42)25-7-11-28(30(38)21-25)32-40-41-33(44(32)27-9-10-27)29-12-8-26(22-31(29)39)24-15-19-43(20-16-24)35(46)48-37(4,5)6/h7-8,11-13,15,21-22,27H,9-10,14,16-20H2,1-6H3
• InChIKey: MMXPETWWKJDDAZ-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170665255) is tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc4F)n3C3CC3)c(F)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MMXPETWWKJDDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N5O4/c1-36(2,3)47-34(45)42-17-13-23(14-18-42)25-7-11-28(30(38)21-25)32-40-41-33(44(32)27-9-10-27)29-12-8-26(22-31(29)39)24-15-19-43(20-16-24)35(46)48-37(4,5)6/h7-8,11-13,15,21-22,27H,9-10,14,16-20H2,1-6H3.

What are the key properties of tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 659.78 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).