tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C37H36F2N4O4 — CID 166169230

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 166169230) has the molecular formula C37H36F2N4O4 and a molecular weight of 638.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• PubChem CID: 166169230
• Molecular Formula: C37H36F2N4O4
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.27
• IUPAC Name: tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
• InChI: InChI=1S/C37H36F2N4O4/c1-36(2,3)47-35(44)43-20-19-30(37(38,39)24-43)27-15-16-28-31(21-27)42(4)41-33(28)29-17-18-32(45-22-25-11-7-5-8-12-25)40-34(29)46-23-26-13-9-6-10-14-26/h5-19,21H,20,22-24H2,1-4H3
• InChIKey: ZUFBJASFWJBQCY-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 166169230) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21.

What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The InChIKey is ZUFBJASFWJBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N4O4/c1-36(2,3)47-35(44)43-20-19-30(37(38,39)24-43)27-15-16-28-31(21-27)42(4)41-33(28)29-17-18-32(45-22-25-11-7-5-8-12-25)40-34(29)46-23-26-13-9-6-10-14-26/h5-19,21H,20,22-24H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 638.72 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 166169230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).