tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C25H28F5N5O3 — CID 122490178

IUPACtert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F5N5O3/c1-12-17(26)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(27)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1
InChIKeyLKCJBXLYZFIKES-RZAIGCCYSA-N
MW541.52 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490178) has the molecular formula C25H28F5N5O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122490178
Molecular FormulaC25H28F5N5O3
Molecular Weight541.52 g/mol
Exact Mass541.21
IUPAC Nametert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F5N5O3/c1-12-17(26)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(27)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1
InChIKeyLKCJBXLYZFIKES-RZAIGCCYSA-N
XLogP4.93
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122490178) is tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is LKCJBXLYZFIKES-RZAIGCCYSA-N. The full InChI is InChI=1S/C25H28F5N5O3/c1-12-17(26)8-18(35(12)23(37)38-24(2,3)4)21(36)31-11-15-7-16(19(27)20(34-15)13-5-6-13)14-9-32-22(33-10-14)25(28,29)30/h7,9-10,12-13,17-18H,5-6,8,11H2,1-4H3,(H,31,36)/t12-,17+,18-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 541.52 g/mol, XLogP of 4.93, 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)-5-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).