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

C21H16F7N5O2S — CID 134203403

IUPACN-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F)N[C@@H]1CC[C@@H]1S(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16F7N5O2S/c22-12-1-3-14(4-2-12)36(35)16-6-5-15(16)31-17(34)7-11-10-33(32-18(11)20(23,24)25)13-8-29-19(30-9-13)21(26,27)28/h1-4,8-10,15-16H,5-7H2,(H,31,34)/t15-,16+,36?/m1/s1
InChIKeyZYJXKCVDCJYPHV-FCRSSCQMSA-N
MW535.45 g/mol
LogP3.84
Rot. Bonds6

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

N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide (PubChem CID 134203403) has the molecular formula C21H16F7N5O2S and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
PubChem CID134203403
Molecular FormulaC21H16F7N5O2S
Molecular Weight535.45 g/mol
Exact Mass535.09
IUPAC NameN-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F)N[C@@H]1CC[C@@H]1S(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16F7N5O2S/c22-12-1-3-14(4-2-12)36(35)16-6-5-15(16)31-17(34)7-11-10-33(32-18(11)20(23,24)25)13-8-29-19(30-9-13)21(26,27)28/h1-4,8-10,15-16H,5-7H2,(H,31,34)/t15-,16+,36?/m1/s1
InChIKeyZYJXKCVDCJYPHV-FCRSSCQMSA-N
XLogP3.84
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide (CID 134203403) is N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide is O=C(Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F)N[C@@H]1CC[C@@H]1S(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
The InChIKey is ZYJXKCVDCJYPHV-FCRSSCQMSA-N. The full InChI is InChI=1S/C21H16F7N5O2S/c22-12-1-3-14(4-2-12)36(35)16-6-5-15(16)31-17(34)7-11-10-33(32-18(11)20(23,24)25)13-8-29-19(30-9-13)21(26,27)28/h1-4,8-10,15-16H,5-7H2,(H,31,34)/t15-,16+,36?/m1/s1.
What are the key properties of N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide?
N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide has a molecular weight of 535.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-fluorophenyl)sulfinylcyclobutyl]-2-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 134203403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).