tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C21H24F3N5O4 — CID 144826172

IUPACtert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31)/t15?,17-/m0/s1
InChIKeyDKFKTLRLBJHPNV-LWKPJOBUSA-N
MW467.45 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 144826172) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID144826172
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Nametert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31)/t15?,17-/m0/s1
InChIKeyDKFKTLRLBJHPNV-LWKPJOBUSA-N
XLogP2.54
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(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 13996493
{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-[[(3R,4S)-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 44297663
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-[1-(1-Hydroxy-2-{3-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44300358
{1-[1-[1-(1-Hydroxy-2-{3-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 44300412
{1-[1-(1-{2-[1-(2-Amino-2-pyridin-2-yl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-1-hydroxy-ethyl}-3-methyl-butylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44300431
(1-{[1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 44306396
2-(1-{[1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(3H-imidazol-4-yl)-ethyl]-methyl-carbamoyl}-2-phenyl-ethylcarbamoyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 90662799
{1-[1-[1-(1-Hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-methyl-carbamic acid tert-butyl ester
CID 90662804
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 144826172) is tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DKFKTLRLBJHPNV-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31)/t15?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144826172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).