N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide

C21H22FN5O3S — CID 155761085

IUPACN-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)NS(=O)(=O)c1ncn(C2CC2)n1
InChIInChI=1S/C21H22FN5O3S/c1-13(2)17-8-15(22)9-18(14-4-3-7-23-11-14)19(17)10-20(28)26-31(29,30)21-24-12-27(25-21)16-5-6-16/h3-4,7-9,11-13,16H,5-6,10H2,1-2H3,(H,26,28)
InChIKeyIHWCSVXPSAKYOL-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.99
Rot. Bonds7

About N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide

N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide (PubChem CID 155761085) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
PubChem CID155761085
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC NameN-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)NS(=O)(=O)c1ncn(C2CC2)n1
InChIInChI=1S/C21H22FN5O3S/c1-13(2)17-8-15(22)9-18(14-4-3-7-23-11-14)19(17)10-20(28)26-31(29,30)21-24-12-27(25-21)16-5-6-16/h3-4,7-9,11-13,16H,5-6,10H2,1-2H3,(H,26,28)
InChIKeyIHWCSVXPSAKYOL-UHFFFAOYSA-N
XLogP2.99
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The IUPAC name of N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide (CID 155761085) is N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide.
What is the SMILES notation for N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The canonical SMILES for N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide is CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)NS(=O)(=O)c1ncn(C2CC2)n1.
What is the InChIKey of N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
The InChIKey is IHWCSVXPSAKYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-13(2)17-8-15(22)9-18(14-4-3-7-23-11-14)19(17)10-20(28)26-31(29,30)21-24-12-27(25-21)16-5-6-16/h3-4,7-9,11-13,16H,5-6,10H2,1-2H3,(H,26,28).
What are the key properties of N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide?
N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide has a molecular weight of 443.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 155761085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).