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

C29H36BrClF2N4O5S — CID 25000203

IUPAC(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)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(Cl)c1
InChIInChI=1S/C29H36BrClF2N4O5S/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)13-25(20)33)14-27(37)28(38)35-15-19-2-6-24(32)23(31)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
InChIKeyMVWKQBIPMMIEHZ-GDKKVTFASA-N
MW706.05 g/mol
LogP3.88
Rot. Bonds12

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

(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25000203) has the molecular formula C29H36BrClF2N4O5S and a molecular weight of 706.05 g/mol. Its IUPAC name is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID25000203
Molecular FormulaC29H36BrClF2N4O5S
Molecular Weight706.05 g/mol
Exact Mass704.12
IUPAC Name(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)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(Cl)c1
InChIInChI=1S/C29H36BrClF2N4O5S/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)13-25(20)33)14-27(37)28(38)35-15-19-2-6-24(32)23(31)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
InChIKeyMVWKQBIPMMIEHZ-GDKKVTFASA-N
XLogP3.88
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.05
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25000203) is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)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(Cl)c1.
What is the InChIKey of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MVWKQBIPMMIEHZ-GDKKVTFASA-N. The full InChI is InChI=1S/C29H36BrClF2N4O5S/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)13-25(20)33)14-27(37)28(38)35-15-19-2-6-24(32)23(31)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 (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 706.05 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-fluorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25000203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).