(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H18F6N4O4S — CID 118019662

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O4S/c24-14-2-4-17(5-3-14)38(35,36)33-11-15(25)8-20(33)22(34)30-10-16-9-19(32-12-31-16)13-1-6-21(18(26)7-13)37-23(27,28)29/h1-7,9,12,15,20H,8,10-11H2,(H,30,34)/t15-,20+/m1/s1
InChIKeyOJPPDEXGRGOSGZ-QRWLVFNGSA-N
MW560.48 g/mol
LogP3.74
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019662) has the molecular formula C23H18F6N4O4S and a molecular weight of 560.48 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019662
Molecular FormulaC23H18F6N4O4S
Molecular Weight560.48 g/mol
Exact Mass560.10
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O4S/c24-14-2-4-17(5-3-14)38(35,36)33-11-15(25)8-20(33)22(34)30-10-16-9-19(32-12-31-16)13-1-6-21(18(26)7-13)37-23(27,28)29/h1-7,9,12,15,20H,8,10-11H2,(H,30,34)/t15-,20+/m1/s1
InChIKeyOJPPDEXGRGOSGZ-QRWLVFNGSA-N
XLogP3.74
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019662) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OJPPDEXGRGOSGZ-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H18F6N4O4S/c24-14-2-4-17(5-3-14)38(35,36)33-11-15(25)8-20(33)22(34)30-10-16-9-19(32-12-31-16)13-1-6-21(18(26)7-13)37-23(27,28)29/h1-7,9,12,15,20H,8,10-11H2,(H,30,34)/t15-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 560.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).