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

C34H38F3N7O4 — CID 10233437

IUPACtert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-16-14-43(15-17-44)28-12-10-24(19-27(28)34(35,36)37)40-31(45)23-7-5-6-22(18-23)8-9-25-20-29(42-41-25)39-26-11-13-30(47-4)38-21-26/h5-7,10-13,18-21H,8-9,14-17H2,1-4H3,(H,40,45)(H2,39,41,42)
InChIKeyULMWZKLOWXFAJV-UHFFFAOYSA-N
MW665.72 g/mol
LogP6.67
Rot. Bonds9

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

tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 10233437) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID10233437
Molecular FormulaC34H38F3N7O4
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Nametert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
InChIInChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-16-14-43(15-17-44)28-12-10-24(19-27(28)34(35,36)37)40-31(45)23-7-5-6-22(18-23)8-9-25-20-29(42-41-25)39-26-11-13-30(47-4)38-21-26/h5-7,10-13,18-21H,8-9,14-17H2,1-4H3,(H,40,45)(H2,39,41,42)
InChIKeyULMWZKLOWXFAJV-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

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]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-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 10233437) is tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1.
What is the InChIKey of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ULMWZKLOWXFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-33(2,3)48-32(46)44-16-14-43(15-17-44)28-12-10-24(19-27(28)34(35,36)37)40-31(45)23-7-5-6-22(18-23)8-9-25-20-29(42-41-25)39-26-11-13-30(47-4)38-21-26/h5-7,10-13,18-21H,8-9,14-17H2,1-4H3,(H,40,45)(H2,39,41,42).
What are the key properties of tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(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-[4-[[3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10233437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).