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

C16H18F3N5O2S — CID 52941496

IUPAC2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)13-8(5-20)6-24(23-13)7-11(25)22-15-12(14(21)26)9-3-1-2-4-10(9)27-15/h6H,1-5,7,20H2,(H2,21,26)(H,22,25)
InChIKeyNQGOHUUDEWWZFT-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.04
Rot. Bonds5

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

2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52941496) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52941496
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N5O2S/c17-16(18,19)13-8(5-20)6-24(23-13)7-11(25)22-15-12(14(21)26)9-3-1-2-4-10(9)27-15/h6H,1-5,7,20H2,(H2,21,26)(H,22,25)
InChIKeyNQGOHUUDEWWZFT-UHFFFAOYSA-N
XLogP2.04
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1129730
2-(2-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetamido)-4,5,6,7 tetrahydrobenzo(b)thiophene-3-carboxamide
CID 24967421
2-[({4-[(Ethylamino)methyl]-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 24967783
N-(3-Aminopropyl)-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 49867420
2-[({3-Tert-Butyl-4-[(Methylamino)methyl]-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870038
N-[(3r)-Pyrrolidin-3-Yl]-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46947824
N-[2-(Dimethylamino)ethyl]-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870035
4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 1314887
2-[2-(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid (2-methanesulfonylamino-ethyl)-amide
CID 24967418
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
2-[2-(3-Tert-butyl-4-dimethylaminomethylpyrazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 24967422
2-({[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44237734

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52941496) is 2-[[2-[4-(aminomethyl)-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-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NQGOHUUDEWWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c17-16(18,19)13-8(5-20)6-24(23-13)7-11(25)22-15-12(14(21)26)9-3-1-2-4-10(9)27-15/h6H,1-5,7,20H2,(H2,21,26)(H,22,25).
What are the key properties of 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52941496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).