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

C40H53FN6O4 — CID 170665241

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

tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170665241) has the molecular formula C40H53FN6O4 and a molecular weight of 700.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 170665241
• Molecular Formula: C40H53FN6O4
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.41
• IUPAC Name: tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)Nc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2F)n1C(C)C
• InChI: InChI=1S/C40H53FN6O4/c1-25(2)42-34-24-30(28-17-21-46(22-18-28)38(49)51-40(8,9)10)12-14-32(34)36-44-43-35(47(36)26(3)4)31-13-11-29(23-33(31)41)27-15-19-45(20-16-27)37(48)50-39(5,6)7/h11-15,17,23-26,42H,16,18-22H2,1-10H3
• InChIKey: SAJXTCGAORFGAD-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170665241) is tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)Nc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2F)n1C(C)C.

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

The InChIKey is SAJXTCGAORFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN6O4/c1-25(2)42-34-24-30(28-17-21-46(22-18-28)38(49)51-40(8,9)10)12-14-32(34)36-44-43-35(47(36)26(3)4)31-13-11-29(23-33(31)41)27-15-19-45(20-16-27)37(48)50-39(5,6)7/h11-15,17,23-26,42H,16,18-22H2,1-10H3.

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

tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 700.90 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170665241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).