tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

C22H26F3N5O3 — CID 122534128

IUPACtert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)nc3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O3/c1-12-15(24)6-18(30(12)21(32)33-22(2,3)4)20(31)29-8-13-5-17(26-11-16(13)25)14-9-27-19(7-23)28-10-14/h5,9-12,15,18H,6-8H2,1-4H3,(H,29,31)/t12-,15+,18-/m0/s1
InChIKeyCLAABDXWBDDKOL-PNPHSEOMSA-N
MW465.48 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 122534128) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID122534128
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Nametert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)nc3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O3/c1-12-15(24)6-18(30(12)21(32)33-22(2,3)4)20(31)29-8-13-5-17(26-11-16(13)25)14-9-27-19(7-23)28-10-14/h5,9-12,15,18H,6-8H2,1-4H3,(H,29,31)/t12-,15+,18-/m0/s1
InChIKeyCLAABDXWBDDKOL-PNPHSEOMSA-N
XLogP3.50
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 134249005
tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 159558982
tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
CID 122534133
tert-butyl 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563867
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122534123
tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 122490166
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005
(4R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 142285238
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 122534128) is tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)nc3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is CLAABDXWBDDKOL-PNPHSEOMSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-12-15(24)6-18(30(12)21(32)33-22(2,3)4)20(31)29-8-13-5-17(26-11-16(13)25)14-9-27-19(7-23)28-10-14/h5,9-12,15,18H,6-8H2,1-4H3,(H,29,31)/t12-,15+,18-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122534128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).