N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide

C21H19F4N5O4S — CID 134203646

IUPACN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F4N5O4S/c1-34-19-12(11-30(29-19)14-9-26-20(27-10-14)21(23,24)25)8-18(31)28-16-6-7-17(16)35(32,33)15-4-2-13(22)3-5-15/h2-5,9-11,16-17H,6-8H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyIUPRZQNBHFNEGC-SJORKVTESA-N
MW513.47 g/mol
LogP2.49
Rot. Bonds7

About N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide

N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide (PubChem CID 134203646) has the molecular formula C21H19F4N5O4S and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
PubChem CID134203646
Molecular FormulaC21H19F4N5O4S
Molecular Weight513.47 g/mol
Exact Mass513.11
IUPAC NameN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F4N5O4S/c1-34-19-12(11-30(29-19)14-9-26-20(27-10-14)21(23,24)25)8-18(31)28-16-6-7-17(16)35(32,33)15-4-2-13(22)3-5-15/h2-5,9-11,16-17H,6-8H2,1H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyIUPRZQNBHFNEGC-SJORKVTESA-N
XLogP2.49
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide (CID 134203646) is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The InChIKey is IUPRZQNBHFNEGC-SJORKVTESA-N. The full InChI is InChI=1S/C21H19F4N5O4S/c1-34-19-12(11-30(29-19)14-9-26-20(27-10-14)21(23,24)25)8-18(31)28-16-6-7-17(16)35(32,33)15-4-2-13(22)3-5-15/h2-5,9-11,16-17H,6-8H2,1H3,(H,28,31)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide has a molecular weight of 513.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 134203646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).