tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C38H54FN7O5Si — CID 177310834

IUPACtert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H54FN7O5Si/c1-25-34(41-43-45(25)27-17-19-44(20-18-27)36(47)51-37(2,3)4)35-29-22-28(14-16-31(29)46(42-35)33-12-10-11-21-48-33)50-32(30-15-13-26(39)23-40-30)24-49-52(8,9)38(5,6)7/h13-16,22-23,27,32-33H,10-12,17-21,24H2,1-9H3/t32-,33?/m1/s1
InChIKeyIBQMFWFPBNXVBY-KWRHIPAJSA-N
MW735.98 g/mol
LogP8.55
Rot. Bonds9

About tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 177310834) has the molecular formula C38H54FN7O5Si and a molecular weight of 735.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
PubChem CID177310834
Molecular FormulaC38H54FN7O5Si
Molecular Weight735.98 g/mol
Exact Mass735.39
IUPAC Nametert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H54FN7O5Si/c1-25-34(41-43-45(25)27-17-19-44(20-18-27)36(47)51-37(2,3)4)35-29-22-28(14-16-31(29)46(42-35)33-12-10-11-21-48-33)50-32(30-15-13-26(39)23-40-30)24-49-52(8,9)38(5,6)7/h13-16,22-23,27,32-33H,10-12,17-21,24H2,1-9H3/t32-,33?/m1/s1
InChIKeyIBQMFWFPBNXVBY-KWRHIPAJSA-N
XLogP8.55
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 177310869
tert-butyl 4-[4-[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920565
4-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-chloropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid
CID 175493675
4-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid
CID 175493672
tert-butyl 4-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylethoxy]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 171818765
tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 171074910
tert-butyl 4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-oxoethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920913
tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164921100
tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 169267580
tert-butyl 4-[4-[3-cyano-4-[2-(5-fluoro-2-pyridinyl)-2-oxoethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 176863951
tert-butyl 4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920333
tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 176863972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 177310834) is tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IBQMFWFPBNXVBY-KWRHIPAJSA-N. The full InChI is InChI=1S/C38H54FN7O5Si/c1-25-34(41-43-45(25)27-17-19-44(20-18-27)36(47)51-37(2,3)4)35-29-22-28(14-16-31(29)46(42-35)33-12-10-11-21-48-33)50-32(30-15-13-26(39)23-40-30)24-49-52(8,9)38(5,6)7/h13-16,22-23,27,32-33H,10-12,17-21,24H2,1-9H3/t32-,33?/m1/s1.
What are the key properties of tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 735.98 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177310834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).