tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C41H44F2N6O4 — CID 178164482

About tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 178164482) has the molecular formula C41H44F2N6O4 and a molecular weight of 722.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• PubChem CID: 178164482
• Molecular Formula: C41H44F2N6O4
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.34
• IUPAC Name: tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4=CCN(C(=O)OC(C)(C)C)CC4(F)F)CC3)c21
• InChI: InChI=1S/C41H44F2N6O4/c1-40(2,3)53-39(50)49-21-20-34(41(42,43)28-49)48-24-22-47(23-25-48)33-17-11-16-31-36(45-46(4)37(31)33)32-18-19-35(51-26-29-12-7-5-8-13-29)44-38(32)52-27-30-14-9-6-10-15-30/h5-20H,21-28H2,1-4H3
• InChIKey: WHJCYZYXTFVBSX-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 178164482) is tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4=CCN(C(=O)OC(C)(C)C)CC4(F)F)CC3)c21.

What is the InChIKey of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The InChIKey is WHJCYZYXTFVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N6O4/c1-40(2,3)53-39(50)49-21-20-34(41(42,43)28-49)48-24-22-47(23-25-48)33-17-11-16-31-36(45-46(4)37(31)33)32-18-19-35(51-26-29-12-7-5-8-13-29)44-38(32)52-27-30-14-9-6-10-15-30/h5-20H,21-28H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 722.84 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 178164482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).