2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide

C19H18ClFN6O3S — CID 59164296

IUPAC2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn[nH]n3)C2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6O3S/c1-12-4-5-13(14(20)7-12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyGDHOFDIMXQXAPD-UHFFFAOYSA-N
MW464.91 g/mol
LogP1.67
Rot. Bonds6

About 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide

2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 59164296) has the molecular formula C19H18ClFN6O3S and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide
PubChem CID59164296
Molecular FormulaC19H18ClFN6O3S
Molecular Weight464.91 g/mol
Exact Mass464.08
IUPAC Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn[nH]n3)C2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6O3S/c1-12-4-5-13(14(20)7-12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyGDHOFDIMXQXAPD-UHFFFAOYSA-N
XLogP1.67
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide (CID 59164296) is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn[nH]n3)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The InChIKey is GDHOFDIMXQXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3S/c1-12-4-5-13(14(20)7-12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide has a molecular weight of 464.91 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).