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

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

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Related Compounds

(1-{[1-(2-Hydroxy-1-isobutyl-5-methyl-4-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-hexylcarbamoyl)-2-(3H-imidazol-4-yl)-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 90662809
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
{1-[1-[1-(2,2-Difluoro-1-hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44297662
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-2,2-difluoro-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44297670
{1-[1-((1S,2S,4S)-2-Hydroxy-1-isobutyl-5-methyl-4-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90663561
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268194
(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86268195
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268196
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[6-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268388
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451880
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451882
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451883

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).