(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C29H36BrF3N4O5S — CID 59765331

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C29H36BrF3N4O5S/c1-43(40,41)36-26(7-3-18-8-10-34-11-9-18)29(39)37-16-22(42-17-20-4-5-21(30)13-24(20)32)14-27(37)28(38)35-15-19-2-6-23(31)25(33)12-19/h2,4-6,12-13,18,22,26-27,34,36H,3,7-11,14-17H2,1H3,(H,35,38)/t22-,26-,27+/m1/s1
InChIKeyKSIXLUMVCOWMME-XCRWMPKNSA-N
MW689.60 g/mol
LogP3.37
Rot. Bonds12

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765331) has the molecular formula C29H36BrF3N4O5S and a molecular weight of 689.60 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765331
Molecular FormulaC29H36BrF3N4O5S
Molecular Weight689.60 g/mol
Exact Mass688.15
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C29H36BrF3N4O5S/c1-43(40,41)36-26(7-3-18-8-10-34-11-9-18)29(39)37-16-22(42-17-20-4-5-21(30)13-24(20)32)14-27(37)28(38)35-15-19-2-6-23(31)25(33)12-19/h2,4-6,12-13,18,22,26-27,34,36H,3,7-11,14-17H2,1H3,(H,35,38)/t22-,26-,27+/m1/s1
InChIKeyKSIXLUMVCOWMME-XCRWMPKNSA-N
XLogP3.37
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.60
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765331) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KSIXLUMVCOWMME-XCRWMPKNSA-N. The full InChI is InChI=1S/C29H36BrF3N4O5S/c1-43(40,41)36-26(7-3-18-8-10-34-11-9-18)29(39)37-16-22(42-17-20-4-5-21(30)13-24(20)32)14-27(37)28(38)35-15-19-2-6-23(31)25(33)12-19/h2,4-6,12-13,18,22,26-27,34,36H,3,7-11,14-17H2,1H3,(H,35,38)/t22-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 689.60 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3,4-difluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).