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

C23H21F4N5O4S — CID 118008348

IUPAC1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1(CO)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,14,33H,1,8-9,12-13H2,(H,29,34)
InChIKeyCMKRUJONJACVHU-UHFFFAOYSA-N
MW539.51 g/mol
LogP2.53
Rot. Bonds7

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

1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008348) has the molecular formula C23H21F4N5O4S and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008348
Molecular FormulaC23H21F4N5O4S
Molecular Weight539.51 g/mol
Exact Mass539.13
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1(CO)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,14,33H,1,8-9,12-13H2,(H,29,34)
InChIKeyCMKRUJONJACVHU-UHFFFAOYSA-N
XLogP2.53
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008348) is 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1(CO)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CMKRUJONJACVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,14,33H,1,8-9,12-13H2,(H,29,34).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).