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

C21H17F4N5O3S — CID 118019761

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F4N5O3S/c22-14-2-4-16(5-3-14)34(32,33)30-8-7-18(30)20(31)27-11-15-9-17(29-12-28-15)13-1-6-19(26-10-13)21(23,24)25/h1-6,9-10,12,18H,7-8,11H2,(H,27,31)/t18-/m0/s1
InChIKeyZPQGIOXLLCZONP-SFHVURJKSA-N
MW495.46 g/mol
LogP2.78
Rot. Bonds6

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

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (PubChem CID 118019761) has the molecular formula C21H17F4N5O3S and a molecular weight of 495.46 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
PubChem CID118019761
Molecular FormulaC21H17F4N5O3S
Molecular Weight495.46 g/mol
Exact Mass495.10
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F4N5O3S/c22-14-2-4-16(5-3-14)34(32,33)30-8-7-18(30)20(31)27-11-15-9-17(29-12-28-15)13-1-6-19(26-10-13)21(23,24)25/h1-6,9-10,12,18H,7-8,11H2,(H,27,31)/t18-/m0/s1
InChIKeyZPQGIOXLLCZONP-SFHVURJKSA-N
XLogP2.78
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (CID 118019761) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The InChIKey is ZPQGIOXLLCZONP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F4N5O3S/c22-14-2-4-16(5-3-14)34(32,33)30-8-7-18(30)20(31)27-11-15-9-17(29-12-28-15)13-1-6-19(26-10-13)21(23,24)25/h1-6,9-10,12,18H,7-8,11H2,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 118019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).