N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C21H22FN5O3S — CID 134216836

IUPACN-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)C1CN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2F)C1
InChIInChI=1S/C21H22FN5O3S/c1-31(29,30)16-11-26(12-16)10-15-8-7-14(9-17(15)22)18-3-2-4-19-23-21(25-27(18)19)24-20(28)13-5-6-13/h2-4,7-9,13,16H,5-6,10-12H2,1H3,(H,24,25,28)
InChIKeyIXURGTZYRLGNGC-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.11
Rot. Bonds6

About N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 134216836) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID134216836
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC NameN-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)C1CN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2F)C1
InChIInChI=1S/C21H22FN5O3S/c1-31(29,30)16-11-26(12-16)10-15-8-7-14(9-17(15)22)18-3-2-4-19-23-21(25-27(18)19)24-20(28)13-5-6-13/h2-4,7-9,13,16H,5-6,10-12H2,1H3,(H,24,25,28)
InChIKeyIXURGTZYRLGNGC-UHFFFAOYSA-N
XLogP2.11
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 134216836) is N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is CS(=O)(=O)C1CN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2F)C1.
What is the InChIKey of N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is IXURGTZYRLGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-31(29,30)16-11-26(12-16)10-15-8-7-14(9-17(15)22)18-3-2-4-19-23-21(25-27(18)19)24-20(28)13-5-6-13/h2-4,7-9,13,16H,5-6,10-12H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134216836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).