N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid

C23H24F4N4O4S2 — CID 161269495

IUPACN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)Cc2ccsn2)ncc1NCc1c(F)cccc1CN1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O2S2.C2HF3O2/c1-15-10-21(30(27,28)14-17-6-9-29-25-17)24-12-20(15)23-11-18-16(4-2-5-19(18)22)13-26-7-3-8-26;3-2(4,5)1(6)7/h2,4-6,9-10,12,23H,3,7-8,11,13-14H2,1H3;(H,6,7)
InChIKeyNJDFMLYXVYEBIM-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.41
Rot. Bonds8

About N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid

N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 161269495) has the molecular formula C23H24F4N4O4S2 and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID161269495
Molecular FormulaC23H24F4N4O4S2
Molecular Weight560.60 g/mol
Exact Mass560.12
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)Cc2ccsn2)ncc1NCc1c(F)cccc1CN1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O2S2.C2HF3O2/c1-15-10-21(30(27,28)14-17-6-9-29-25-17)24-12-20(15)23-11-18-16(4-2-5-19(18)22)13-26-7-3-8-26;3-2(4,5)1(6)7/h2,4-6,9-10,12,23H,3,7-8,11,13-14H2,1H3;(H,6,7)
InChIKeyNJDFMLYXVYEBIM-UHFFFAOYSA-N
XLogP4.41
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
CID 158531053
5-chloro-N-(6-fluoro-2-pyridinyl)-6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 146565778
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
N-(6-fluoro-2-pyridinyl)-5-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-4-methylthiophene-2-sulfonamide
CID 146430509
2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 158458399
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585599
[[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
CID 134585223
N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid
CID 162184217
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
CID 134601919

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 161269495) is N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid is Cc1cc(S(=O)(=O)Cc2ccsn2)ncc1NCc1c(F)cccc1CN1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NJDFMLYXVYEBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2.C2HF3O2/c1-15-10-21(30(27,28)14-17-6-9-29-25-17)24-12-20(15)23-11-18-16(4-2-5-19(18)22)13-26-7-3-8-26;3-2(4,5)1(6)7/h2,4-6,9-10,12,23H,3,7-8,11,13-14H2,1H3;(H,6,7).
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 560.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-4-methyl-6-(1,2-thiazol-3-ylmethylsulfonyl)pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).