tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C15H19BrF3N3O2 — CID 170694011

IUPACtert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)cc(Br)n2)C1
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-5-4-10(8-22)20-12-7-9(15(17,18)19)6-11(16)21-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOAWWISKNFQHRKP-UHFFFAOYSA-N
MW410.23 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 170694011) has the molecular formula C15H19BrF3N3O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID170694011
Molecular FormulaC15H19BrF3N3O2
Molecular Weight410.23 g/mol
Exact Mass409.06
IUPAC Nametert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)cc(Br)n2)C1
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-5-4-10(8-22)20-12-7-9(15(17,18)19)6-11(16)21-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyOAWWISKNFQHRKP-UHFFFAOYSA-N
XLogP4.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 166885100
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 170694011) is tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)cc(Br)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is OAWWISKNFQHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)22-5-4-10(8-22)20-12-7-9(15(17,18)19)6-11(16)21-12/h6-7,10H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 410.23 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170694011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).