N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C43H37F4N5O6S — CID 11498783

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C43H37F4N5O6S/c1-58-30-18-20-36(32(25-30)40(53)50-35(23-28-13-7-4-8-14-28)41(54)48-22-21-27-11-5-3-6-12-27)52-37(26-39(51-52)43(45,46)47)42(55)49-34-19-17-29(24-33(34)44)31-15-9-10-16-38(31)59(2,56)57/h3-20,24-26,35H,21-23H2,1-2H3,(H,48,54)(H,49,55)(H,50,53)/t35-/m0/s1
InChIKeyFMXHMNGYSORHPR-DHUJRADRSA-N
MW827.86 g/mol
LogP7.06
Rot. Bonds14

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11498783) has the molecular formula C43H37F4N5O6S and a molecular weight of 827.86 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11498783
Molecular FormulaC43H37F4N5O6S
Molecular Weight827.86 g/mol
Exact Mass827.24
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C43H37F4N5O6S/c1-58-30-18-20-36(32(25-30)40(53)50-35(23-28-13-7-4-8-14-28)41(54)48-22-21-27-11-5-3-6-12-27)52-37(26-39(51-52)43(45,46)47)42(55)49-34-19-17-29(24-33(34)44)31-15-9-10-16-38(31)59(2,56)57/h3-20,24-26,35H,21-23H2,1-2H3,(H,48,54)(H,49,55)(H,50,53)/t35-/m0/s1
InChIKeyFMXHMNGYSORHPR-DHUJRADRSA-N
XLogP7.06
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11498783) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FMXHMNGYSORHPR-DHUJRADRSA-N. The full InChI is InChI=1S/C43H37F4N5O6S/c1-58-30-18-20-36(32(25-30)40(53)50-35(23-28-13-7-4-8-14-28)41(54)48-22-21-27-11-5-3-6-12-27)52-37(26-39(51-52)43(45,46)47)42(55)49-34-19-17-29(24-33(34)44)31-15-9-10-16-38(31)59(2,56)57/h3-20,24-26,35H,21-23H2,1-2H3,(H,48,54)(H,49,55)(H,50,53)/t35-/m0/s1.
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 827.86 g/mol, XLogP of 7.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11498783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).