(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C25H24ClFN4O5S — CID 54592300

IUPAC(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCOC1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C25H24ClFN4O5S/c1-36-17-12-21(31(14-17)25(33)30-23-10-8-16(26)13-28-23)24(32)29-20-9-7-15(11-19(20)27)18-5-3-4-6-22(18)37(2,34)35/h3-11,13,17,21H,12,14H2,1-2H3,(H,29,32)(H,28,30,33)/t17?,21-/m1/s1
InChIKeyMNBCZNUKDWVZCV-FBLFFUNLSA-N
MW547.01 g/mol
LogP4.20
Rot. Bonds6

About (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 54592300) has the molecular formula C25H24ClFN4O5S and a molecular weight of 547.01 g/mol. Its IUPAC name is (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID54592300
Molecular FormulaC25H24ClFN4O5S
Molecular Weight547.01 g/mol
Exact Mass546.11
IUPAC Name(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCOC1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C25H24ClFN4O5S/c1-36-17-12-21(31(14-17)25(33)30-23-10-8-16(26)13-28-23)24(32)29-20-9-7-15(11-19(20)27)18-5-3-4-6-22(18)37(2,34)35/h3-11,13,17,21H,12,14H2,1-2H3,(H,29,32)(H,28,30,33)/t17?,21-/m1/s1
InChIKeyMNBCZNUKDWVZCV-FBLFFUNLSA-N
XLogP4.20
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 54592300) is (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is COC1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.
What is the InChIKey of (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is MNBCZNUKDWVZCV-FBLFFUNLSA-N. The full InChI is InChI=1S/C25H24ClFN4O5S/c1-36-17-12-21(31(14-17)25(33)30-23-10-8-16(26)13-28-23)24(32)29-20-9-7-15(11-19(20)27)18-5-3-4-6-22(18)37(2,34)35/h3-11,13,17,21H,12,14H2,1-2H3,(H,29,32)(H,28,30,33)/t17?,21-/m1/s1.
What are the key properties of (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 547.01 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 54592300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).