tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate

C21H22F3N5O2 — CID 131734582

IUPACtert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnn(CC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-7-16(14-10-26-29(11-14)12-19(30)31-20(2,3)4)27-18(8-13)28-17-9-15(5-6-25-17)21(22,23)24/h5-11H,12H2,1-4H3,(H,25,27,28)
InChIKeyXDMWRRZZXHIXRF-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate

tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate (PubChem CID 131734582) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate
PubChem CID131734582
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Nametert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnn(CC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-7-16(14-10-26-29(11-14)12-19(30)31-20(2,3)4)27-18(8-13)28-17-9-15(5-6-25-17)21(22,23)24/h5-11H,12H2,1-4H3,(H,25,27,28)
InChIKeyXDMWRRZZXHIXRF-UHFFFAOYSA-N
XLogP4.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate 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 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate (CID 131734582) is tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnn(CC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate?
The InChIKey is XDMWRRZZXHIXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-7-16(14-10-26-29(11-14)12-19(30)31-20(2,3)4)27-18(8-13)28-17-9-15(5-6-25-17)21(22,23)24/h5-11H,12H2,1-4H3,(H,25,27,28).
What are the key properties of tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate?
tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate has a molecular weight of 433.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 131734582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).