tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate

C20H25ClF3N5O2 — CID 176977239

IUPACtert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(c1cc(Cl)ncc1-c1cnn(CC(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25ClF3N5O2/c1-19(2,3)31-18(30)28-6-5-14(11-28)27(4)16-7-17(21)25-9-15(16)13-8-26-29(10-13)12-20(22,23)24/h7-10,14H,5-6,11-12H2,1-4H3/t14-/m0/s1
InChIKeyQGRDSANPBMJKKH-AWEZNQCLSA-N
MW459.90 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 176977239) has the molecular formula C20H25ClF3N5O2 and a molecular weight of 459.90 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID176977239
Molecular FormulaC20H25ClF3N5O2
Molecular Weight459.90 g/mol
Exact Mass459.16
IUPAC Nametert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(c1cc(Cl)ncc1-c1cnn(CC(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25ClF3N5O2/c1-19(2,3)31-18(30)28-6-5-14(11-28)27(4)16-7-17(21)25-9-15(16)13-8-26-29(10-13)12-20(22,23)24/h7-10,14H,5-6,11-12H2,1-4H3/t14-/m0/s1
InChIKeyQGRDSANPBMJKKH-AWEZNQCLSA-N
XLogP4.61
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 172626995
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 6-methyl-4-[3-methyl-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 123459074
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate (CID 176977239) is tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate is CN(c1cc(Cl)ncc1-c1cnn(CC(F)(F)F)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is QGRDSANPBMJKKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25ClF3N5O2/c1-19(2,3)31-18(30)28-6-5-14(11-28)27(4)16-7-17(21)25-9-15(16)13-8-26-29(10-13)12-20(22,23)24/h7-10,14H,5-6,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 459.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176977239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).