tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate

C27H29FN4O4 — CID 58229724

IUPACtert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(F)c2)c1-c1ccccc1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)22-17-20(25(33)35-4)23(18-8-6-5-7-9-18)24(30-22)19-10-11-29-21(28)16-19/h5-11,16-17H,12-15H2,1-4H3
InChIKeyMKHWZVKYSXZPBG-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229724) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229724
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Nametert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(F)c2)c1-c1ccccc1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)22-17-20(25(33)35-4)23(18-8-6-5-7-9-18)24(30-22)19-10-11-29-21(28)16-19/h5-11,16-17H,12-15H2,1-4H3
InChIKeyMKHWZVKYSXZPBG-UHFFFAOYSA-N
XLogP4.79
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate (CID 58229724) is tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(F)c2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MKHWZVKYSXZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)22-17-20(25(33)35-4)23(18-8-6-5-7-9-18)24(30-22)19-10-11-29-21(28)16-19/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-fluoro-4-pyridinyl)-4-methoxycarbonyl-5-phenyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).