tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C28H26F7N5O3 — CID 118019875

IUPACtert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C28H26F7N5O3/c1-26(2,3)43-25(42)40-14-18(29)10-21(40)24(41)38-11-15-8-19(16-4-6-22(36-12-16)27(30,31)32)39-20(9-15)17-5-7-23(37-13-17)28(33,34)35/h4-9,12-13,18,21H,10-11,14H2,1-3H3,(H,38,41)/t18-,21+/m1/s1
InChIKeyKRGLHNZZGNPKRT-NQIIRXRSSA-N
MW613.53 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118019875) has the molecular formula C28H26F7N5O3 and a molecular weight of 613.53 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118019875
Molecular FormulaC28H26F7N5O3
Molecular Weight613.53 g/mol
Exact Mass613.19
IUPAC Nametert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C28H26F7N5O3/c1-26(2,3)43-25(42)40-14-18(29)10-21(40)24(41)38-11-15-8-19(16-4-6-22(36-12-16)27(30,31)32)39-20(9-15)17-5-7-23(37-13-17)28(33,34)35/h4-9,12-13,18,21H,10-11,14H2,1-3H3,(H,38,41)/t18-,21+/m1/s1
InChIKeyKRGLHNZZGNPKRT-NQIIRXRSSA-N
XLogP6.21
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019869
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
CID 146374918
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride
CID 159914903
tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
CID 157130931
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 122439627
(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008912
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123269132
tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
CID 157391641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118019875) is tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is KRGLHNZZGNPKRT-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H26F7N5O3/c1-26(2,3)43-25(42)40-14-18(29)10-21(40)24(41)38-11-15-8-19(16-4-6-22(36-12-16)27(30,31)32)39-20(9-15)17-5-7-23(37-13-17)28(33,34)35/h4-9,12-13,18,21H,10-11,14H2,1-3H3,(H,38,41)/t18-,21+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 613.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118019875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).