tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C25H28F3N7O3 — CID 130468706

IUPACtert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3cc(-c4ccnc(C(F)(F)F)c4)cn3)nc2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-24(2,3)38-23(37)34-10-8-33(9-11-34)19-4-5-21(30-14-19)32-22(36)16-35-15-18(13-31-35)17-6-7-29-20(12-17)25(26,27)28/h4-7,12-15H,8-11,16H2,1-3H3,(H,30,32,36)
InChIKeyGLTPOEBVEOGGIF-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 130468706) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID130468706
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Nametert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3cc(-c4ccnc(C(F)(F)F)c4)cn3)nc2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-24(2,3)38-23(37)34-10-8-33(9-11-34)19-4-5-21(30-14-19)32-22(36)16-35-15-18(13-31-35)17-6-7-29-20(12-17)25(26,27)28/h4-7,12-15H,8-11,16H2,1-3H3,(H,30,32,36)
InChIKeyGLTPOEBVEOGGIF-UHFFFAOYSA-N
XLogP4.05
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

BI-1935
CID 57861407
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]acetamide
CID 24768411
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
N-(5-phenylpyridin-2-yl)-2-[5-phenyl-4-[2-(trifluoromethyl)pyridin-4-yl]triazol-1-yl]acetamide
CID 134157809
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-phenyl-2-pyridinyl)propanamide
CID 122234475
N-(5-phenyl-2-pyridinyl)-2-(4-pyridin-3-yltriazol-1-yl)acetamide
CID 134142970
US10023576, Example 93
CID 130362778
US10336761, Example 24
CID 135262250
US20240018122, Example 190
CID 168072339
Zamaporvint
CID 121273514
tert-butyl 4-{1-(3-fluorophenyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16024256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 130468706) is tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3cc(-c4ccnc(C(F)(F)F)c4)cn3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GLTPOEBVEOGGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-24(2,3)38-23(37)34-10-8-33(9-11-34)19-4-5-21(30-14-19)32-22(36)16-35-15-18(13-31-35)17-6-7-29-20(12-17)25(26,27)28/h4-7,12-15H,8-11,16H2,1-3H3,(H,30,32,36).
What are the key properties of tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 130468706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).