tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

C29H32FN5O3 — CID 123638660

IUPACtert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C5CCCCN5C(=O)OC(C)(C)C)cc4)nc23)c(F)c1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-16-6-5-9-25(34)19-10-12-20(13-11-19)31-27-32-26-23(8-7-17-35(26)33-27)22-15-14-21(37-4)18-24(22)30/h7-8,10-15,17-18,25H,5-6,9,16H2,1-4H3,(H,31,33)
InChIKeySEENGYITWUVWBM-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.75
Rot. Bonds5

About tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 123638660) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID123638660
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nametert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C5CCCCN5C(=O)OC(C)(C)C)cc4)nc23)c(F)c1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-16-6-5-9-25(34)19-10-12-20(13-11-19)31-27-32-26-23(8-7-17-35(26)33-27)22-15-14-21(37-4)18-24(22)30/h7-8,10-15,17-18,25H,5-6,9,16H2,1-4H3,(H,31,33)
InChIKeySEENGYITWUVWBM-UHFFFAOYSA-N
XLogP6.75
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 59612509
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-[4-[4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612607
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
N-cyclopropyl-2-hydroxy-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623824
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 123638660) is tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is COc1ccc(-c2cccn3nc(Nc4ccc(C5CCCCN5C(=O)OC(C)(C)C)cc4)nc23)c(F)c1.
What is the InChIKey of tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is SEENGYITWUVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-16-6-5-9-25(34)19-10-12-20(13-11-19)31-27-32-26-23(8-7-17-35(26)33-27)22-15-14-21(37-4)18-24(22)30/h7-8,10-15,17-18,25H,5-6,9,16H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123638660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).