1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H22F4N4O4S — CID 123188877

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H22F4N4O4S/c1-36-22-12-16(15-4-9-21(29-13-15)24(26,27)28)11-18(31-22)14-30-23(33)20-3-2-10-32(20)37(34,35)19-7-5-17(25)6-8-19/h4-9,11-13,20H,2-3,10,14H2,1H3,(H,30,33)
InChIKeyVERUHXAGXCHYSV-UHFFFAOYSA-N
MW538.52 g/mol
LogP3.78
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123188877) has the molecular formula C24H22F4N4O4S and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123188877
Molecular FormulaC24H22F4N4O4S
Molecular Weight538.52 g/mol
Exact Mass538.13
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H22F4N4O4S/c1-36-22-12-16(15-4-9-21(29-13-15)24(26,27)28)11-18(31-22)14-30-23(33)20-3-2-10-32(20)37(34,35)19-7-5-17(25)6-8-19/h4-9,11-13,20H,2-3,10,14H2,1H3,(H,30,33)
InChIKeyVERUHXAGXCHYSV-UHFFFAOYSA-N
XLogP3.78
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123188877) is 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VERUHXAGXCHYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O4S/c1-36-22-12-16(15-4-9-21(29-13-15)24(26,27)28)11-18(31-22)14-30-23(33)20-3-2-10-32(20)37(34,35)19-7-5-17(25)6-8-19/h4-9,11-13,20H,2-3,10,14H2,1H3,(H,30,33).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 538.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123188877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).