tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate

C35H34F3N9O3 — CID 86708117

IUPACtert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H34F3N9O3/c1-21-27(28-12-15-40-47(28)26-10-8-22(19-39)9-11-26)20-46-30(29(21)23-6-5-7-24(18-23)35(36,37)38)42-31(44-46)43-32(48)41-25-13-16-45(17-14-25)33(49)50-34(2,3)4/h5-12,15,18,20,25H,13-14,16-17H2,1-4H3,(H2,41,43,44,48)
InChIKeyGAXVLYRDLWJWIA-UHFFFAOYSA-N
MW685.71 g/mol
LogP6.97
Rot. Bonds5

About tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 86708117) has the molecular formula C35H34F3N9O3 and a molecular weight of 685.71 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID86708117
Molecular FormulaC35H34F3N9O3
Molecular Weight685.71 g/mol
Exact Mass685.27
IUPAC Nametert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H34F3N9O3/c1-21-27(28-12-15-40-47(28)26-10-8-22(19-39)9-11-26)20-46-30(29(21)23-6-5-7-24(18-23)35(36,37)38)42-31(44-46)43-32(48)41-25-13-16-45(17-14-25)33(49)50-34(2,3)4/h5-12,15,18,20,25H,13-14,16-17H2,1-4H3,(H2,41,43,44,48)
InChIKeyGAXVLYRDLWJWIA-UHFFFAOYSA-N
XLogP6.97
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate (CID 86708117) is tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is GAXVLYRDLWJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N9O3/c1-21-27(28-12-15-40-47(28)26-10-8-22(19-39)9-11-26)20-46-30(29(21)23-6-5-7-24(18-23)35(36,37)38)42-31(44-46)43-32(48)41-25-13-16-45(17-14-25)33(49)50-34(2,3)4/h5-12,15,18,20,25H,13-14,16-17H2,1-4H3,(H2,41,43,44,48).
What are the key properties of tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 685.71 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86708117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).