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

C23H20F4N4O3S — CID 118008263

IUPAC(2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-7-19(8-6-16)35(33,34)31-12-17(25)9-21(31)23(32)28-11-18-10-20(30-13-29-18)14-1-3-15(4-2-14)22(26)27/h1-8,10,13,17,21-22H,9,11-12H2,(H,28,32)/t17-,21+/m1/s1
InChIKeyCXKWWEBSUNFLIN-UTKZUKDTSA-N
MW508.50 g/mol
LogP3.64
Rot. Bonds7

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

(2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008263) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008263
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name(2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-7-19(8-6-16)35(33,34)31-12-17(25)9-21(31)23(32)28-11-18-10-20(30-13-29-18)14-1-3-15(4-2-14)22(26)27/h1-8,10,13,17,21-22H,9,11-12H2,(H,28,32)/t17-,21+/m1/s1
InChIKeyCXKWWEBSUNFLIN-UTKZUKDTSA-N
XLogP3.64
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008263) is (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(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-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CXKWWEBSUNFLIN-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c24-16-5-7-19(8-6-16)35(33,34)31-12-17(25)9-21(31)23(32)28-11-18-10-20(30-13-29-18)14-1-3-15(4-2-14)22(26)27/h1-8,10,13,17,21-22H,9,11-12H2,(H,28,32)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).