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

C32H31F4N5O7S — CID 11650573

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)[C@H](CO)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C32H31F4N5O7S/c1-4-13-37-30(44)24(17-42)39-29(43)21-15-19(48-2)10-12-25(21)41-26(16-28(40-41)32(34,35)36)31(45)38-23-11-9-18(14-22(23)33)20-7-5-6-8-27(20)49(3,46)47/h5-12,14-16,24,42H,4,13,17H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)/t24-/m0/s1
InChIKeyLSONPAWLSBMZAF-DEOSSOPVSA-N
MW705.69 g/mol
LogP3.98
Rot. Bonds12

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

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11650573) has the molecular formula C32H31F4N5O7S and a molecular weight of 705.69 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11650573
Molecular FormulaC32H31F4N5O7S
Molecular Weight705.69 g/mol
Exact Mass705.19
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)[C@H](CO)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C32H31F4N5O7S/c1-4-13-37-30(44)24(17-42)39-29(43)21-15-19(48-2)10-12-25(21)41-26(16-28(40-41)32(34,35)36)31(45)38-23-11-9-18(14-22(23)33)20-7-5-6-8-27(20)49(3,46)47/h5-12,14-16,24,42H,4,13,17H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)/t24-/m0/s1
InChIKeyLSONPAWLSBMZAF-DEOSSOPVSA-N
XLogP3.98
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.69
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11650573) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCNC(=O)[C@H](CO)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LSONPAWLSBMZAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31F4N5O7S/c1-4-13-37-30(44)24(17-42)39-29(43)21-15-19(48-2)10-12-25(21)41-26(16-28(40-41)32(34,35)36)31(45)38-23-11-9-18(14-22(23)33)20-7-5-6-8-27(20)49(3,46)47/h5-12,14-16,24,42H,4,13,17H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)/t24-/m0/s1.
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 705.69 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11650573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).