(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C50H38BrF10N7O6S2 — CID 144826466

IUPAC(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2Cc2cc(-c3cc(Br)cc(CNC(=O)[C@@H]4C[C@@H](F)CN4S(=O)(=O)c4ccc(F)cc4)c3)cnc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C50H38BrF10N7O6S2/c51-36-13-29(22-66-47(69)42-18-39(54)25-67(42)75(71,72)41-5-2-37(52)3-6-41)12-32(16-36)35-15-34(46(64-24-35)50(59,60)61)14-33-17-38(53)4-7-44(33)76(73,74)68-26-40(55)19-43(68)48(70)65-21-28-9-27(20-62)10-31(11-28)30-1-8-45(63-23-30)49(56,57)58/h1-13,15-17,23-24,39-40,42-43H,14,18-19,21-22,25-26H2,(H,65,70)(H,66,69)/t39-,40-,42+,43+/m1/s1
InChIKeyCSJFBICLRDOKPW-VKJRYQNVSA-N
MW1166.91 g/mol
LogP9.19
Rot. Bonds14

About (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 144826466) has the molecular formula C50H38BrF10N7O6S2 and a molecular weight of 1166.91 g/mol. Its IUPAC name is (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID144826466
Molecular FormulaC50H38BrF10N7O6S2
Molecular Weight1166.91 g/mol
Exact Mass1165.13
IUPAC Name(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2Cc2cc(-c3cc(Br)cc(CNC(=O)[C@@H]4C[C@@H](F)CN4S(=O)(=O)c4ccc(F)cc4)c3)cnc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C50H38BrF10N7O6S2/c51-36-13-29(22-66-47(69)42-18-39(54)25-67(42)75(71,72)41-5-2-37(52)3-6-41)12-32(16-36)35-15-34(46(64-24-35)50(59,60)61)14-33-17-38(53)4-7-44(33)76(73,74)68-26-40(55)19-43(68)48(70)65-21-28-9-27(20-62)10-31(11-28)30-1-8-45(63-23-30)49(56,57)58/h1-13,15-17,23-24,39-40,42-43H,14,18-19,21-22,25-26H2,(H,65,70)(H,66,69)/t39-,40-,42+,43+/m1/s1
InChIKeyCSJFBICLRDOKPW-VKJRYQNVSA-N
XLogP9.19
TPSA182.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.91
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 144826466) is (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2Cc2cc(-c3cc(Br)cc(CNC(=O)[C@@H]4C[C@@H](F)CN4S(=O)(=O)c4ccc(F)cc4)c3)cnc2C(F)(F)F)cc(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CSJFBICLRDOKPW-VKJRYQNVSA-N. The full InChI is InChI=1S/C50H38BrF10N7O6S2/c51-36-13-29(22-66-47(69)42-18-39(54)25-67(42)75(71,72)41-5-2-37(52)3-6-41)12-32(16-36)35-15-34(46(64-24-35)50(59,60)61)14-33-17-38(53)4-7-44(33)76(73,74)68-26-40(55)19-43(68)48(70)65-21-28-9-27(20-62)10-31(11-28)30-1-8-45(63-23-30)49(56,57)58/h1-13,15-17,23-24,39-40,42-43H,14,18-19,21-22,25-26H2,(H,65,70)(H,66,69)/t39-,40-,42+,43+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 1166.91 g/mol, XLogP of 9.19, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-bromo-5-[5-[[2-[(2S,4R)-2-[[3-cyano-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]sulfonyl-5-fluorophenyl]methyl]-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).