(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H21F4N3O4S — CID 144826458

IUPAC(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-16-5-9-19(10-6-16)36(33,34)31-11-1-2-22(31)23(32)30-13-17-12-20(21(26)14-29-17)15-3-7-18(8-4-15)35-24(27)28/h3-10,12,14,22,24H,1-2,11,13H2,(H,30,32)/t22-/m0/s1
InChIKeyDAQAOXGGJSLZON-QFIPXVFZSA-N
MW523.51 g/mol
LogP4.10
Rot. Bonds8

About (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 144826458) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID144826458
Molecular FormulaC24H21F4N3O4S
Molecular Weight523.51 g/mol
Exact Mass523.12
IUPAC Name(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-16-5-9-19(10-6-16)36(33,34)31-11-1-2-22(31)23(32)30-13-17-12-20(21(26)14-29-17)15-3-7-18(8-4-15)35-24(27)28/h3-10,12,14,22,24H,1-2,11,13H2,(H,30,32)/t22-/m0/s1
InChIKeyDAQAOXGGJSLZON-QFIPXVFZSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57400708
US10626112, Example 89
CID 122696009
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 98
CID 122696046
N-[(2-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5308685
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]pyridine-3-sulfonamide
CID 44345955
US11236046, Example 160
CID 118007902
(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008070
US11236046, Example 145
CID 118008570
US11236046, Example 64
CID 118019646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 144826458) is (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DAQAOXGGJSLZON-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c25-16-5-9-19(10-6-16)36(33,34)31-11-1-2-22(31)23(32)30-13-17-12-20(21(26)14-29-17)15-3-7-18(8-4-15)35-24(27)28/h3-10,12,14,22,24H,1-2,11,13H2,(H,30,32)/t22-/m0/s1.
What are the key properties of (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).