N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H26F3N5O2S — CID 24967419

IUPACN-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CNC1)CCCC2
InChIInChI=1S/C22H26F3N5O2S/c23-22(24,25)19-13-5-1-3-7-15(13)30(29-19)11-17(31)28-21-18(20(32)27-12-9-26-10-12)14-6-2-4-8-16(14)33-21/h12,26H,1-11H2,(H,27,32)(H,28,31)
InChIKeyDAYKJIKMGPDXEC-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.06
Rot. Bonds5

About N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 24967419) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID24967419
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC NameN-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CNC1)CCCC2
InChIInChI=1S/C22H26F3N5O2S/c23-22(24,25)19-13-5-1-3-7-15(13)30(29-19)11-17(31)28-21-18(20(32)27-12-9-26-10-12)14-6-2-4-8-16(14)33-21/h12,26H,1-11H2,(H,27,32)(H,28,31)
InChIKeyDAYKJIKMGPDXEC-UHFFFAOYSA-N
XLogP3.06
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 24967419) is N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CNC1)CCCC2.
What is the InChIKey of N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DAYKJIKMGPDXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c23-22(24,25)19-13-5-1-3-7-15(13)30(29-19)11-17(31)28-21-18(20(32)27-12-9-26-10-12)14-6-2-4-8-16(14)33-21/h12,26H,1-11H2,(H,27,32)(H,28,31).
What are the key properties of N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).