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

C37H38F3N5O4 — CID 170322022

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc21
InChIInChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(46)45-20-19-44(22-31(45)37(38,39)40)27-15-16-28-30(21-27)43(4)42-33(28)29-17-18-32(47-23-25-11-7-5-8-12-25)41-34(29)48-24-26-13-9-6-10-14-26/h5-18,21,31H,19-20,22-24H2,1-4H3
InChIKeyOSCGRKDGFWCVKM-UHFFFAOYSA-N
MW673.74 g/mol
LogP7.78
Rot. Bonds8

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

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170322022) has the molecular formula C37H38F3N5O4 and a molecular weight of 673.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170322022
Molecular FormulaC37H38F3N5O4
Molecular Weight673.74 g/mol
Exact Mass673.29
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc21
InChIInChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(46)45-20-19-44(22-31(45)37(38,39)40)27-15-16-28-30(21-27)43(4)42-33(28)29-17-18-32(47-23-25-11-7-5-8-12-25)41-34(29)48-24-26-13-9-6-10-14-26/h5-18,21,31H,19-20,22-24H2,1-4H3
InChIKeyOSCGRKDGFWCVKM-UHFFFAOYSA-N
XLogP7.78
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (CID 170322022) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc21.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is OSCGRKDGFWCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(46)45-20-19-44(22-31(45)37(38,39)40)27-15-16-28-30(21-27)43(4)42-33(28)29-17-18-32(47-23-25-11-7-5-8-12-25)41-34(29)48-24-26-13-9-6-10-14-26/h5-18,21,31H,19-20,22-24H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 673.74 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170322022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).