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

C22H24BrF4N5O3 — CID 122490239

IUPACtert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrF4N5O3/c1-11-15(24)6-17(32(11)20(34)35-21(2,3)4)18(33)29-7-12-5-16(28-10-14(12)23)13-8-30-19(31-9-13)22(25,26)27/h5,8-11,15,17H,6-7H2,1-4H3,(H,29,33)/t11-,15+,17-/m0/s1
InChIKeyXMTFUUMAYOTHOR-CXMBCZLWSA-N
MW562.36 g/mol
LogP4.67
Rot. Bonds4

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

tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490239) has the molecular formula C22H24BrF4N5O3 and a molecular weight of 562.36 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122490239
Molecular FormulaC22H24BrF4N5O3
Molecular Weight562.36 g/mol
Exact Mass561.10
IUPAC Nametert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrF4N5O3/c1-11-15(24)6-17(32(11)20(34)35-21(2,3)4)18(33)29-7-12-5-16(28-10-14(12)23)13-8-30-19(31-9-13)22(25,26)27/h5,8-11,15,17H,6-7H2,1-4H3,(H,29,33)/t11-,15+,17-/m0/s1
InChIKeyXMTFUUMAYOTHOR-CXMBCZLWSA-N
XLogP4.67
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122490239) is tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XMTFUUMAYOTHOR-CXMBCZLWSA-N. The full InChI is InChI=1S/C22H24BrF4N5O3/c1-11-15(24)6-17(32(11)20(34)35-21(2,3)4)18(33)29-7-12-5-16(28-10-14(12)23)13-8-30-19(31-9-13)22(25,26)27/h5,8-11,15,17H,6-7H2,1-4H3,(H,29,33)/t11-,15+,17-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 562.36 g/mol, XLogP of 4.67, 4 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)-5-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).