tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate

C23H26F4N4O3 — CID 157296601

IUPACtert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F4N4O3/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3/t15-,22+/m1/s1
InChIKeyICWRSTFEHRBJMX-QRQCRPRQSA-N
MW482.48 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (PubChem CID 157296601) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
PubChem CID157296601
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F4N4O3/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3/t15-,22+/m1/s1
InChIKeyICWRSTFEHRBJMX-QRQCRPRQSA-N
XLogP4.80
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-1-[(6-methyl-2-pyridinyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493980
1-[2-[2-(2-Pyrimidin-5-yl-4-pyridinyl)ethyl]pyrrolidin-1-yl]ethanone
CID 110257538
1-Ethyl-8-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 118738927
1-Tert-butyl-4-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}pyrrolidin-2-one
CID 56872364
7-(3-pyridin-3-ylpropanoyl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56895000
2-(3-fluorophenyl)-N-methyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 92607550
1-[3-[4-(2-Aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110264826
2-Pyridin-2-yl-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743493
1-(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743879
1-[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743880
8-(5-Fluoropyrimidin-2-yl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743947
8-(5-Fluoropyrimidin-2-yl)-1-[(6-methyl-2-pyridinyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (CID 157296601) is tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?
The InChIKey is ICWRSTFEHRBJMX-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3/t15-,22+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157296601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).