tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate

C31H39FN4O2 — CID 144923885

IUPACtert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate
SMILESC=C(CCn1ncc2cc(/C(=C/CC)c3ccc(F)cc3C)ccc21)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39FN4O2/c1-7-8-28(27-11-10-26(32)19-22(27)2)24-9-12-29-25(20-24)21-33-36(29)14-13-23(3)34-15-17-35(18-16-34)30(37)38-31(4,5)6/h8-12,19-21H,3,7,13-18H2,1-2,4-6H3/b28-8-
InChIKeyPVSQCCJABIEHRO-IJFXDBOGSA-N
MW518.68 g/mol
LogP6.78
Rot. Bonds7

About tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate (PubChem CID 144923885) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate
PubChem CID144923885
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Nametert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate
SMILESC=C(CCn1ncc2cc(/C(=C/CC)c3ccc(F)cc3C)ccc21)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39FN4O2/c1-7-8-28(27-11-10-26(32)19-22(27)2)24-9-12-29-25(20-24)21-33-36(29)14-13-23(3)34-15-17-35(18-16-34)30(37)38-31(4,5)6/h8-12,19-21H,3,7,13-18H2,1-2,4-6H3/b28-8-
InChIKeyPVSQCCJABIEHRO-IJFXDBOGSA-N
XLogP6.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[3-(6-fluoro-1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxylate
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tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate (CID 144923885) is tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate is C=C(CCn1ncc2cc(/C(=C/CC)c3ccc(F)cc3C)ccc21)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate?
The InChIKey is PVSQCCJABIEHRO-IJFXDBOGSA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-7-8-28(27-11-10-26(32)19-22(27)2)24-9-12-29-25(20-24)21-33-36(29)14-13-23(3)34-15-17-35(18-16-34)30(37)38-31(4,5)6/h8-12,19-21H,3,7,13-18H2,1-2,4-6H3/b28-8-.
What are the key properties of tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 144923885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).