tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H23F5N4O3 — CID 123745270

IUPACtert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C22H23F5N4O3/c1-21(2,3)34-20(33)31-11-14(23)8-17(31)19(32)29-10-15-6-12(7-18(24)30-15)16-5-4-13(9-28-16)22(25,26)27/h4-7,9,14,17H,8,10-11H2,1-3H3,(H,29,32)
InChIKeyNCSQVOMRTBXVRA-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123745270) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123745270
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Nametert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1
InChIInChI=1S/C22H23F5N4O3/c1-21(2,3)34-20(33)31-11-14(23)8-17(31)19(32)29-10-15-6-12(7-18(24)30-15)16-5-4-13(9-28-16)22(25,26)27/h4-7,9,14,17H,8,10-11H2,1-3H3,(H,29,32)
InChIKeyNCSQVOMRTBXVRA-UHFFFAOYSA-N
XLogP4.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 447221
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90662791
[3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-(4-trifluoromethyl-phenyl)-propyl]-carbamic acid methyl ester
CID 10051215
N-(phenyl(pyridin-2-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11706443
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 42606574
deamino-3Pal-Val-Pro-DL-Val-CF2CF3
CID 44360270
N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 146643591
N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]piperazin-2-yl}-N-(2-pyridin-2-ylethyl)acetamide
CID 16191212
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide
CID 24790228
(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3-phenyl-3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44347533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123745270) is tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1.
What is the InChIKey of tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NCSQVOMRTBXVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c1-21(2,3)34-20(33)31-11-14(23)8-17(31)19(32)29-10-15-6-12(7-18(24)30-15)16-5-4-13(9-28-16)22(25,26)27/h4-7,9,14,17H,8,10-11H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 486.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123745270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).