tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate

C17H26F2N4O3 — CID 139415822

IUPACtert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate
SMILESCOc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)C(CC(F)F)C1
InChIInChI=1S/C17H26F2N4O3/c1-17(2,3)26-16(24)23-6-5-22(10-11(23)7-14(18)19)12-9-21-15(20)8-13(12)25-4/h8-9,11,14H,5-7,10H2,1-4H3,(H2,20,21)
InChIKeyDNSPSBZSSABKFV-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate

tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate (PubChem CID 139415822) has the molecular formula C17H26F2N4O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate
PubChem CID139415822
Molecular FormulaC17H26F2N4O3
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Nametert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate
SMILESCOc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)C(CC(F)F)C1
InChIInChI=1S/C17H26F2N4O3/c1-17(2,3)26-16(24)23-6-5-22(10-11(23)7-14(18)19)12-9-21-15(20)8-13(12)25-4/h8-9,11,14H,5-7,10H2,1-4H3,(H2,20,21)
InChIKeyDNSPSBZSSABKFV-UHFFFAOYSA-N
XLogP2.75
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-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 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate (CID 139415822) is tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate is COc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)C(CC(F)F)C1.
What is the InChIKey of tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The InChIKey is DNSPSBZSSABKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O3/c1-17(2,3)26-16(24)23-6-5-22(10-11(23)7-14(18)19)12-9-21-15(20)8-13(12)25-4/h8-9,11,14H,5-7,10H2,1-4H3,(H2,20,21).
What are the key properties of tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate?
tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 139415822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).