tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate

C25H29F3N4O3 — CID 167021007

IUPACtert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc4cnn(CC(F)(F)F)c4c3)n2)CC1
InChIInChI=1S/C25H29F3N4O3/c1-24(2,3)35-23(33)31-11-9-18(10-12-31)20-5-4-6-22(30-20)34-15-17-7-8-19-14-29-32(21(19)13-17)16-25(26,27)28/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyXWCSVIMOHDNIDQ-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 167021007) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID167021007
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Nametert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc4cnn(CC(F)(F)F)c4c3)n2)CC1
InChIInChI=1S/C25H29F3N4O3/c1-24(2,3)35-23(33)31-11-9-18(10-12-31)20-5-4-6-22(30-20)34-15-17-7-8-19-14-29-32(21(19)13-17)16-25(26,27)28/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyXWCSVIMOHDNIDQ-UHFFFAOYSA-N
XLogP5.69
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate (CID 167021007) is tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc4cnn(CC(F)(F)F)c4c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is XWCSVIMOHDNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-24(2,3)35-23(33)31-11-9-18(10-12-31)20-5-4-6-22(30-20)34-15-17-7-8-19-14-29-32(21(19)13-17)16-25(26,27)28/h4-8,13-14,18H,9-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 167021007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).