2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide

C23H22F3N3O4S — CID 134203647

IUPAC2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide
SMILESCOc1nn(-c2ccc(C(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-33-23-15(13-29(28-23)17-6-2-14(3-7-17)22(25)26)12-21(30)27-19-10-11-20(19)34(31,32)18-8-4-16(24)5-9-18/h2-9,13,19-20,22H,10-12H2,1H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyRYUCFDWWFHXUHD-UXHICEINSA-N
MW493.51 g/mol
LogP3.62
Rot. Bonds8

About 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide

2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide (PubChem CID 134203647) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide.

Molecular Properties

Compound Name2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide
PubChem CID134203647
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide
SMILESCOc1nn(-c2ccc(C(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-33-23-15(13-29(28-23)17-6-2-14(3-7-17)22(25)26)12-21(30)27-19-10-11-20(19)34(31,32)18-8-4-16(24)5-9-18/h2-9,13,19-20,22H,10-12H2,1H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyRYUCFDWWFHXUHD-UXHICEINSA-N
XLogP3.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide?
The IUPAC name of 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide (CID 134203647) is 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide.
What is the SMILES notation for 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide?
The canonical SMILES for 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide is COc1nn(-c2ccc(C(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide?
The InChIKey is RYUCFDWWFHXUHD-UXHICEINSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-33-23-15(13-29(28-23)17-6-2-14(3-7-17)22(25)26)12-21(30)27-19-10-11-20(19)34(31,32)18-8-4-16(24)5-9-18/h2-9,13,19-20,22H,10-12H2,1H3,(H,27,30)/t19-,20+/m1/s1.
What are the key properties of 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide?
2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide has a molecular weight of 493.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethyl)phenyl]-3-methoxypyrazol-4-yl]-N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]acetamide is sourced from PubChem (CID 134203647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).