(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C37H41F4N5O4S — CID 166835409

IUPAC(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)S(=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)C[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C37H41F4N5O4S/c1-35(2,3)51(50)45-36(16-15-23-7-8-23,26-6-4-5-24(17-26)21-42)27-11-14-31(38)32(18-27)44-33(48)20-29-19-30(47)22-46(29)34(49)43-28-12-9-25(10-13-28)37(39,40)41/h4-6,9-14,17-18,23,29-30,45,47H,7-8,15-16,19-20,22H2,1-3H3,(H,43,49)(H,44,48)/t29-,30-,36?,51?/m1/s1
InChIKeyOLROUJFJNDGNAA-KQZISPOCSA-N
MW727.83 g/mol
LogP7.20
Rot. Bonds11

About (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 166835409) has the molecular formula C37H41F4N5O4S and a molecular weight of 727.83 g/mol. Its IUPAC name is (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID166835409
Molecular FormulaC37H41F4N5O4S
Molecular Weight727.83 g/mol
Exact Mass727.28
IUPAC Name(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)S(=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)C[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C37H41F4N5O4S/c1-35(2,3)51(50)45-36(16-15-23-7-8-23,26-6-4-5-24(17-26)21-42)27-11-14-31(38)32(18-27)44-33(48)20-29-19-30(47)22-46(29)34(49)43-28-12-9-25(10-13-28)37(39,40)41/h4-6,9-14,17-18,23,29-30,45,47H,7-8,15-16,19-20,22H2,1-3H3,(H,43,49)(H,44,48)/t29-,30-,36?,51?/m1/s1
InChIKeyOLROUJFJNDGNAA-KQZISPOCSA-N
XLogP7.20
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-naphthalen-1-ylpyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 161476871
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
CID 158216064
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide;1-isocyanato-4-methylbenzene;hydrochloride
CID 161146044
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
(2R,4S)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359482
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359547
N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 118355878
(2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 175726318
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-cyanophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359523
magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride
CID 159144219
(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 126665925

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 166835409) is (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC(C)(C)S(=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)C[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is OLROUJFJNDGNAA-KQZISPOCSA-N. The full InChI is InChI=1S/C37H41F4N5O4S/c1-35(2,3)51(50)45-36(16-15-23-7-8-23,26-6-4-5-24(17-26)21-42)27-11-14-31(38)32(18-27)44-33(48)20-29-19-30(47)22-46(29)34(49)43-28-12-9-25(10-13-28)37(39,40)41/h4-6,9-14,17-18,23,29-30,45,47H,7-8,15-16,19-20,22H2,1-3H3,(H,43,49)(H,44,48)/t29-,30-,36?,51?/m1/s1.
What are the key properties of (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 727.83 g/mol, XLogP of 7.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 166835409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).