tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H26F3N5O4 — CID 123294128

IUPACtert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1C(O)CC(C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O4/c1-12-17(31)8-16(30(12)20(33)34-21(2,3)4)18(32)27-9-13-5-6-26-15(7-13)14-10-28-19(29-11-14)22(23,24)25/h5-7,10-12,16-17,31H,8-9H2,1-4H3,(H,27,32)
InChIKeySGJQIPMQRNYUAF-UHFFFAOYSA-N
MW481.48 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123294128) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123294128
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1C(O)CC(C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3N5O4/c1-12-17(31)8-16(30(12)20(33)34-21(2,3)4)18(32)27-9-13-5-6-26-15(7-13)14-10-28-19(29-11-14)22(23,24)25/h5-7,10-12,16-17,31H,8-9H2,1-4H3,(H,27,32)
InChIKeySGJQIPMQRNYUAF-UHFFFAOYSA-N
XLogP2.93
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123294128) is tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC1C(O)CC(C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SGJQIPMQRNYUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-12-17(31)8-16(30(12)20(33)34-21(2,3)4)18(32)27-9-13-5-6-26-15(7-13)14-10-28-19(29-11-14)22(23,24)25/h5-7,10-12,16-17,31H,8-9H2,1-4H3,(H,27,32).
What are the key properties of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123294128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).