tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine

C43H55F6N15O4 — CID 159822172

IUPACtert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1.FC(F)c1cc(C2CCCNC2)nc2ncnn12
InChIInChI=1S/2C16H21F2N5O2.C11H13F2N5/c1-16(2,3)25-15(24)22-6-4-5-10(8-22)12-7-11(13(17)18)21-14-19-9-20-23(12)14;1-16(2,3)25-15(24)22-6-4-5-10(8-22)11-7-12(13(17)18)23-14(21-11)19-9-20-23;12-10(13)9-4-8(7-2-1-3-14-5-7)17-11-15-6-16-18(9)11/h2*7,9-10,13H,4-6,8H2,1-3H3;4,6-7,10,14H,1-3,5H2
InChIKeyNMJLWJKAYCPGON-UHFFFAOYSA-N
MW960.00 g/mol
LogP7.88
Rot. Bonds6

About tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine

tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 159822172) has the molecular formula C43H55F6N15O4 and a molecular weight of 960.00 g/mol. Its IUPAC name is tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID159822172
Molecular FormulaC43H55F6N15O4
Molecular Weight960.00 g/mol
Exact Mass959.45
IUPAC Nametert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1.FC(F)c1cc(C2CCCNC2)nc2ncnn12
InChIInChI=1S/2C16H21F2N5O2.C11H13F2N5/c1-16(2,3)25-15(24)22-6-4-5-10(8-22)12-7-11(13(17)18)21-14-19-9-20-23(12)14;1-16(2,3)25-15(24)22-6-4-5-10(8-22)11-7-12(13(17)18)23-14(21-11)19-9-20-23;12-10(13)9-4-8(7-2-1-3-14-5-7)17-11-15-6-16-18(9)11/h2*7,9-10,13H,4-6,8H2,1-3H3;4,6-7,10,14H,1-3,5H2
InChIKeyNMJLWJKAYCPGON-UHFFFAOYSA-N
XLogP7.88
TPSA200.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.00
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 158741469
tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride
CID 162724029
tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6,7-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 157921977
Tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 158338447
tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 158458501
Tert-butyl 3-[7-amino-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 159539848
tert-butyl (3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 160123097
tert-butyl (3R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-1-carboxylate;tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-1-carboxylate
CID 162246417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 159822172) is tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1.FC(F)c1cc(C2CCCNC2)nc2ncnn12.
What is the InChIKey of tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NMJLWJKAYCPGON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21F2N5O2.C11H13F2N5/c1-16(2,3)25-15(24)22-6-4-5-10(8-22)12-7-11(13(17)18)21-14-19-9-20-23(12)14;1-16(2,3)25-15(24)22-6-4-5-10(8-22)11-7-12(13(17)18)23-14(21-11)19-9-20-23;12-10(13)9-4-8(7-2-1-3-14-5-7)17-11-15-6-16-18(9)11/h2*7,9-10,13H,4-6,8H2,1-3H3;4,6-7,10,14H,1-3,5H2.
What are the key properties of tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine?
tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 960.00 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;7-(difluoromethyl)-5-piperidin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159822172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).