tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate

C28H31FN8O2 — CID 117078770

IUPACtert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-n4cnc(Nc5ccccc5)n4)c(F)cn3)cc2)CC1
InChIInChI=1S/C28H31FN8O2/c1-28(2,3)39-27(38)36-15-13-35(14-16-36)22-11-9-21(10-12-22)32-25-17-24(23(29)18-30-25)37-19-31-26(34-37)33-20-7-5-4-6-8-20/h4-12,17-19H,13-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyLBECYSMBMWVXMA-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 117078770) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID117078770
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Nametert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-n4cnc(Nc5ccccc5)n4)c(F)cn3)cc2)CC1
InChIInChI=1S/C28H31FN8O2/c1-28(2,3)39-27(38)36-15-13-35(14-16-36)22-11-9-21(10-12-22)32-25-17-24(23(29)18-30-25)37-19-31-26(34-37)33-20-7-5-4-6-8-20/h4-12,17-19H,13-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyLBECYSMBMWVXMA-UHFFFAOYSA-N
XLogP5.35
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate (CID 117078770) is tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-n4cnc(Nc5ccccc5)n4)c(F)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LBECYSMBMWVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-28(2,3)39-27(38)36-15-13-35(14-16-36)22-11-9-21(10-12-22)32-25-17-24(23(29)18-30-25)37-19-31-26(34-37)33-20-7-5-4-6-8-20/h4-12,17-19H,13-16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(3-anilino-1,2,4-triazol-1-yl)-5-fluoro-2-pyridinyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 117078770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).