tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate

C37H39F2N5O4 — CID 169265675

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

tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 169265675) has the molecular formula C37H39F2N5O4 and a molecular weight of 655.75 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 169265675
• Molecular Formula: C37H39F2N5O4
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.30
• IUPAC Name: tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N[C@@H]3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
• InChI: InChI=1S/C37H39F2N5O4/c1-36(2,3)48-35(45)44-20-19-31(37(38,39)24-44)40-27-15-16-28-30(21-27)43(4)42-33(28)29-17-18-32(46-22-25-11-7-5-8-12-25)41-34(29)47-23-26-13-9-6-10-14-26/h5-18,21,31,40H,19-20,22-24H2,1-4H3/t31-/m1/s1
• InChIKey: MBYFOZUDTUNEBK-WJOKGBTCSA-N
• XLogP: 7.85
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 169265675) is tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

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

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

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

The InChIKey is MBYFOZUDTUNEBK-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H39F2N5O4/c1-36(2,3)48-35(45)44-20-19-31(37(38,39)24-44)40-27-15-16-28-30(21-27)43(4)42-33(28)29-17-18-32(46-22-25-11-7-5-8-12-25)41-34(29)47-23-26-13-9-6-10-14-26/h5-18,21,31,40H,19-20,22-24H2,1-4H3/t31-/m1/s1.

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

tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 655.75 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 169265675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).