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

C18H16F3N5O2S — CID 52948597

IUPAC2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3cnccc32)sc2c1CCCC2
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)15-10-7-23-6-5-11(10)26(25-15)8-13(27)24-17-14(16(22)28)9-3-1-2-4-12(9)29-17/h5-7H,1-4,8H2,(H2,22,28)(H,24,27)
InChIKeyDGDXJWRAPKRHSR-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.13
Rot. Bonds4

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

2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52948597) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52948597
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3cnccc32)sc2c1CCCC2
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)15-10-7-23-6-5-11(10)26(25-15)8-13(27)24-17-14(16(22)28)9-3-1-2-4-12(9)29-17/h5-7H,1-4,8H2,(H2,22,28)(H,24,27)
InChIKeyDGDXJWRAPKRHSR-UHFFFAOYSA-N
XLogP3.13
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52948597) is 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3cnccc32)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DGDXJWRAPKRHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c19-18(20,21)15-10-7-23-6-5-11(10)26(25-15)8-13(27)24-17-14(16(22)28)9-3-1-2-4-12(9)29-17/h5-7H,1-4,8H2,(H2,22,28)(H,24,27).
What are the key properties of 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).