4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide

C17H17FN4OS — CID 52910449

IUPAC4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCc3nnc(C)n3C2)sc2cccc(F)c12
InChIInChI=1S/C17H17FN4OS/c1-9-15-12(18)4-3-5-13(15)24-16(9)17(23)19-11-6-7-14-21-20-10(2)22(14)8-11/h3-5,11H,6-8H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyCTUIDSMPSFUQIO-NSHDSACASA-N
MW344.42 g/mol
LogP2.99
Rot. Bonds2

About 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide (PubChem CID 52910449) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide
PubChem CID52910449
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCc3nnc(C)n3C2)sc2cccc(F)c12
InChIInChI=1S/C17H17FN4OS/c1-9-15-12(18)4-3-5-13(15)24-16(9)17(23)19-11-6-7-14-21-20-10(2)22(14)8-11/h3-5,11H,6-8H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyCTUIDSMPSFUQIO-NSHDSACASA-N
XLogP2.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide (CID 52910449) is 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N[C@H]2CCc3nnc(C)n3C2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CTUIDSMPSFUQIO-NSHDSACASA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-9-15-12(18)4-3-5-13(15)24-16(9)17(23)19-11-6-7-14-21-20-10(2)22(14)8-11/h3-5,11H,6-8H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52910449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).