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

C22H19F4N5O3S — CID 123960896

IUPAC1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F4N5O3S/c1-13-8-19(31(13)35(33,34)17-5-3-15(23)4-6-17)21(32)28-11-16-9-18(30-12-29-16)14-2-7-20(27-10-14)22(24,25)26/h2-7,9-10,12-13,19H,8,11H2,1H3,(H,28,32)
InChIKeyWYXGQTJNYMMMLO-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.16
Rot. Bonds6

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

1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (PubChem CID 123960896) has the molecular formula C22H19F4N5O3S and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
PubChem CID123960896
Molecular FormulaC22H19F4N5O3S
Molecular Weight509.49 g/mol
Exact Mass509.11
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F4N5O3S/c1-13-8-19(31(13)35(33,34)17-5-3-15(23)4-6-17)21(32)28-11-16-9-18(30-12-29-16)14-2-7-20(27-10-14)22(24,25)26/h2-7,9-10,12-13,19H,8,11H2,1H3,(H,28,32)
InChIKeyWYXGQTJNYMMMLO-UHFFFAOYSA-N
XLogP3.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118019886
(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118019610
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992
4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008042
4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826124
1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxamide
CID 123687865
acetylene;(2S,5S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136630
(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
CID 145136751
1-[(2S,5R)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159814531
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439717
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 139564017
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (CID 123960896) is 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is CC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The InChIKey is WYXGQTJNYMMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S/c1-13-8-19(31(13)35(33,34)17-5-3-15(23)4-6-17)21(32)28-11-16-9-18(30-12-29-16)14-2-7-20(27-10-14)22(24,25)26/h2-7,9-10,12-13,19H,8,11H2,1H3,(H,28,32).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 123960896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).