tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C34H38F3N7O4 — CID 18007654

IUPACtert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4N4CCN(C(=O)OC(C)(C)C)CC4)c3)[nH]n2)cn1
InChIInChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-17-15-43(16-18-44)30-26(34(35,36)37)9-6-10-27(30)40-31(45)23-8-5-7-22(19-23)11-12-24-20-28(42-41-24)39-25-13-14-29(47-4)38-21-25/h5-10,13-14,19-21H,11-12,15-18H2,1-4H3,(H,40,45)(H2,39,41,42)
InChIKeyQIVJDCOMXGQCOM-UHFFFAOYSA-N
MW665.72 g/mol
LogP6.67
Rot. Bonds9

About tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 18007654) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID18007654
Molecular FormulaC34H38F3N7O4
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Nametert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4N4CCN(C(=O)OC(C)(C)C)CC4)c3)[nH]n2)cn1
InChIInChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-17-15-43(16-18-44)30-26(34(35,36)37)9-6-10-27(30)40-31(45)23-8-5-7-22(19-23)11-12-24-20-28(42-41-24)39-25-13-14-29(47-4)38-21-25/h5-10,13-14,19-21H,11-12,15-18H2,1-4H3,(H,40,45)(H2,39,41,42)
InChIKeyQIVJDCOMXGQCOM-UHFFFAOYSA-N
XLogP6.67
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 18007654) is tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4N4CCN(C(=O)OC(C)(C)C)CC4)c3)[nH]n2)cn1.
What is the InChIKey of tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is QIVJDCOMXGQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-17-15-43(16-18-44)30-26(34(35,36)37)9-6-10-27(30)40-31(45)23-8-5-7-22(19-23)11-12-24-20-28(42-41-24)39-25-13-14-29(47-4)38-21-25/h5-10,13-14,19-21H,11-12,15-18H2,1-4H3,(H,40,45)(H2,39,41,42).
What are the key properties of tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 665.72 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-6-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18007654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).