(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H20F4N4O4S — CID 118019646

IUPAC(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O4S/c24-15-3-7-19(8-4-15)36(33,34)31-12-16(25)9-21(31)22(32)28-11-17-10-20(30-13-29-17)14-1-5-18(6-2-14)35-23(26)27/h1-8,10,13,16,21,23H,9,11-12H2,(H,28,32)/t16-,21+/m1/s1
InChIKeyIPVJLUUYKAZERW-IERDGZPVSA-N
MW524.50 g/mol
LogP3.30
Rot. Bonds8

About (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019646) has the molecular formula C23H20F4N4O4S and a molecular weight of 524.50 g/mol. Its IUPAC name is (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019646
Molecular FormulaC23H20F4N4O4S
Molecular Weight524.50 g/mol
Exact Mass524.11
IUPAC Name(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O4S/c24-15-3-7-19(8-4-15)36(33,34)31-12-16(25)9-21(31)22(32)28-11-17-10-20(30-13-29-17)14-1-5-18(6-2-14)35-23(26)27/h1-8,10,13,16,21,23H,9,11-12H2,(H,28,32)/t16-,21+/m1/s1
InChIKeyIPVJLUUYKAZERW-IERDGZPVSA-N
XLogP3.30
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019646) is (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is IPVJLUUYKAZERW-IERDGZPVSA-N. The full InChI is InChI=1S/C23H20F4N4O4S/c24-15-3-7-19(8-4-15)36(33,34)31-12-16(25)9-21(31)22(32)28-11-17-10-20(30-13-29-17)14-1-5-18(6-2-14)35-23(26)27/h1-8,10,13,16,21,23H,9,11-12H2,(H,28,32)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[6-[4-(difluoromethoxy)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).