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

C18H22F3N5O2S — CID 52947627

IUPAC2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C18H22F3N5O2S/c1-25(2)7-10-8-26(24-15(10)18(19,20)21)9-13(27)23-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8H,3-7,9H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyUPUZEZAWKYBLBL-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.64
Rot. Bonds6

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

2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52947627) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52947627
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C18H22F3N5O2S/c1-25(2)7-10-8-26(24-15(10)18(19,20)21)9-13(27)23-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8H,3-7,9H2,1-2H3,(H2,22,28)(H,23,27)
InChIKeyUPUZEZAWKYBLBL-UHFFFAOYSA-N
XLogP2.64
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52947627) is 2-[[2-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UPUZEZAWKYBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c1-25(2)7-10-8-26(24-15(10)18(19,20)21)9-13(27)23-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8H,3-7,9H2,1-2H3,(H2,22,28)(H,23,27).
What are the key properties of 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52947627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).