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

C24H23F4N5O4S — CID 122439710

IUPAC1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOCC1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O4S/c1-37-14-23(9-2-10-33(23)38(35,36)19-6-4-17(25)5-7-19)22(34)30-13-18-11-20(32-15-31-18)16-3-8-21(29-12-16)24(26,27)28/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,30,34)
InChIKeyMQUKIMHLRYIAML-UHFFFAOYSA-N
MW553.54 g/mol
LogP3.18
Rot. Bonds8

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

1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122439710) has the molecular formula C24H23F4N5O4S and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122439710
Molecular FormulaC24H23F4N5O4S
Molecular Weight553.54 g/mol
Exact Mass553.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOCC1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O4S/c1-37-14-23(9-2-10-33(23)38(35,36)19-6-4-17(25)5-7-19)22(34)30-13-18-11-20(32-15-31-18)16-3-8-21(29-12-16)24(26,27)28/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,30,34)
InChIKeyMQUKIMHLRYIAML-UHFFFAOYSA-N
XLogP3.18
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 122439710) is 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is COCC1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MQUKIMHLRYIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O4S/c1-37-14-23(9-2-10-33(23)38(35,36)19-6-4-17(25)5-7-19)22(34)30-13-18-11-20(32-15-31-18)16-3-8-21(29-12-16)24(26,27)28/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,30,34).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122439710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).