6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine

C18H14F4N4O3S — CID 167466475

IUPAC6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESCc1c([C@H](Nc2nc3ncc(S(C)(=O)=O)cc3[nH]2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C18H14F4N4O3S/c1-8-11-5-9(19)3-4-13(11)29-14(8)15(18(20,21)22)25-17-24-12-6-10(30(2,27)28)7-23-16(12)26-17/h3-7,15H,1-2H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeySCZKFZCXKDMGNC-HNNXBMFYSA-N
MW442.39 g/mol
LogP4.27
Rot. Bonds4

About 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine

6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine (PubChem CID 167466475) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine
PubChem CID167466475
Molecular FormulaC18H14F4N4O3S
Molecular Weight442.39 g/mol
Exact Mass442.07
IUPAC Name6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESCc1c([C@H](Nc2nc3ncc(S(C)(=O)=O)cc3[nH]2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C18H14F4N4O3S/c1-8-11-5-9(19)3-4-13(11)29-14(8)15(18(20,21)22)25-17-24-12-6-10(30(2,27)28)7-23-16(12)26-17/h3-7,15H,1-2H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeySCZKFZCXKDMGNC-HNNXBMFYSA-N
XLogP4.27
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine (CID 167466475) is 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine is Cc1c([C@H](Nc2nc3ncc(S(C)(=O)=O)cc3[nH]2)C(F)(F)F)oc2ccc(F)cc12.
What is the InChIKey of 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine?
The InChIKey is SCZKFZCXKDMGNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F4N4O3S/c1-8-11-5-9(19)3-4-13(11)29-14(8)15(18(20,21)22)25-17-24-12-6-10(30(2,27)28)7-23-16(12)26-17/h3-7,15H,1-2H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine?
6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine has a molecular weight of 442.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1H-imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 167466475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).