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

C39H40F2N4O4 — CID 167471474

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

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 167471474) has the molecular formula C39H40F2N4O4 and a molecular weight of 666.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-propan-2-ylindazol-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-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• PubChem CID: 167471474
• Molecular Formula: C39H40F2N4O4
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.30
• IUPAC Name: tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• SMILES: CC(C)n1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
• InChI: InChI=1S/C39H40F2N4O4/c1-26(2)45-33-22-29(32-20-21-44(25-39(32,40)41)37(46)49-38(3,4)5)16-17-30(33)35(43-45)31-18-19-34(47-23-27-12-8-6-9-13-27)42-36(31)48-24-28-14-10-7-11-15-28/h6-20,22,26H,21,23-25H2,1-5H3
• InChIKey: KXTCQGUNGMWJEP-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	9.11
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-propan-2-ylindazol-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-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 167471474) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-propan-2-ylindazol-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-propan-2-ylindazol-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-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is CC(C)n1nc(-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-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The InChIKey is KXTCQGUNGMWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O4/c1-26(2)45-33-22-29(32-20-21-44(25-39(32,40)41)37(46)49-38(3,4)5)16-17-30(33)35(43-45)31-18-19-34(47-23-27-12-8-6-9-13-27)42-36(31)48-24-28-14-10-7-11-15-28/h6-20,22,26H,21,23-25H2,1-5H3.

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

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 666.77 g/mol, XLogP of 9.11, 9 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-propan-2-ylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 167471474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).