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

C51H69F6N15O6 — CID 162246417

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC(C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@@](C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/3C17H23F2N5O2/c3*1-16(2,3)26-15(25)23-7-5-6-17(4,9-23)12-8-11(13(18)19)22-14-20-10-21-24(12)14/h3*8,10,13H,5-7,9H2,1-4H3/t2*17-;/m10./s1
InChIKeyZXJWGXMRPMZKKL-PUTKXPNSSA-N
MW1102.20 g/mol
LogP10.05
Rot. Bonds6

About 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

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 (PubChem CID 162246417) has the molecular formula C51H69F6N15O6 and a molecular weight of 1102.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162246417
Molecular FormulaC51H69F6N15O6
Molecular Weight1102.20 g/mol
Exact Mass1101.55
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC(C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@@](C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/3C17H23F2N5O2/c3*1-16(2,3)26-15(25)23-7-5-6-17(4,9-23)12-8-11(13(18)19)22-14-20-10-21-24(12)14/h3*8,10,13H,5-7,9H2,1-4H3/t2*17-;/m10./s1
InChIKeyZXJWGXMRPMZKKL-PUTKXPNSSA-N
XLogP10.05
TPSA217.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.20
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC(C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@@](C)(c2cc(C(F)F)nc3ncnn23)C1.CC(C)(C)OC(=O)N1CCC[C@](C)(c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of 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?
The InChIKey is ZXJWGXMRPMZKKL-PUTKXPNSSA-N. The full InChI is InChI=1S/3C17H23F2N5O2/c3*1-16(2,3)26-15(25)23-7-5-6-17(4,9-23)12-8-11(13(18)19)22-14-20-10-21-24(12)14/h3*8,10,13H,5-7,9H2,1-4H3/t2*17-;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 1102.20 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162246417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).