2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23F4N5O2S — CID 59520450

IUPAC2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(NCCF)c1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C19H23F4N5O2S/c1-10(25-7-6-20)12-8-28(27-16(12)19(21,22)23)9-14(29)26-18-15(17(24)30)11-4-2-3-5-13(11)31-18/h8,10,25H,2-7,9H2,1H3,(H2,24,30)(H,26,29)
InChIKeyWYJWPVIBAQXTMC-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.20
Rot. Bonds8

About 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 59520450) has the molecular formula C19H23F4N5O2S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID59520450
Molecular FormulaC19H23F4N5O2S
Molecular Weight461.49 g/mol
Exact Mass461.15
IUPAC Name2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(NCCF)c1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C19H23F4N5O2S/c1-10(25-7-6-20)12-8-28(27-16(12)19(21,22)23)9-14(29)26-18-15(17(24)30)11-4-2-3-5-13(11)31-18/h8,10,25H,2-7,9H2,1H3,(H2,24,30)(H,26,29)
InChIKeyWYJWPVIBAQXTMC-UHFFFAOYSA-N
XLogP3.20
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
1-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 66875115
N-(2-hydroxyethyl)-2-[[2-[4-[(2,2,2-trifluoroethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59520490
2-[[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 32714814
2-[[2-[4-(2-methylpropoxy)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87022005
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4766382
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39030514
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 59520450) is 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(NCCF)c1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WYJWPVIBAQXTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5O2S/c1-10(25-7-6-20)12-8-28(27-16(12)19(21,22)23)9-14(29)26-18-15(17(24)30)11-4-2-3-5-13(11)31-18/h8,10,25H,2-7,9H2,1H3,(H2,24,30)(H,26,29).
What are the key properties of 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[1-(2-fluoroethylamino)ethyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59520450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).