N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide

C23H27N5O3S — CID 138674151

IUPACN-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2cccc(-c3ccc(CN4CC(S(=O)(=O)C5CC5)C4)cc3)n2n1
InChIInChI=1S/C23H27N5O3S/c1-15(2)22(29)25-23-24-21-5-3-4-20(28(21)26-23)17-8-6-16(7-9-17)12-27-13-19(14-27)32(30,31)18-10-11-18/h3-9,15,18-19H,10-14H2,1-2H3,(H,25,26,29)
InChIKeyXTWBZKPKUUATML-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.75
Rot. Bonds7

About N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide

N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide (PubChem CID 138674151) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide
PubChem CID138674151
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2cccc(-c3ccc(CN4CC(S(=O)(=O)C5CC5)C4)cc3)n2n1
InChIInChI=1S/C23H27N5O3S/c1-15(2)22(29)25-23-24-21-5-3-4-20(28(21)26-23)17-8-6-16(7-9-17)12-27-13-19(14-27)32(30,31)18-10-11-18/h3-9,15,18-19H,10-14H2,1-2H3,(H,25,26,29)
InChIKeyXTWBZKPKUUATML-UHFFFAOYSA-N
XLogP2.75
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide (CID 138674151) is N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2cccc(-c3ccc(CN4CC(S(=O)(=O)C5CC5)C4)cc3)n2n1.
What is the InChIKey of N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide?
The InChIKey is XTWBZKPKUUATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15(2)22(29)25-23-24-21-5-3-4-20(28(21)26-23)17-8-6-16(7-9-17)12-27-13-19(14-27)32(30,31)18-10-11-18/h3-9,15,18-19H,10-14H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide?
N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide has a molecular weight of 453.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3-cyclopropylsulfonylazetidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 138674151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).