3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C17H12F3N7O2S — CID 155521298

IUPAC3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESNC(=O)c1sccc1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2[nH]ncc12
InChIInChI=1S/C17H12F3N7O2S/c18-17(19,20)29-9-3-1-2-8(6-9)23-16-25-14(10-7-22-27-15(10)26-16)24-11-4-5-30-12(11)13(21)28/h1-7H,(H2,21,28)(H3,22,23,24,25,26,27)
InChIKeyWRKVGUHSZNDNMT-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.90
Rot. Bonds6

About 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 155521298) has the molecular formula C17H12F3N7O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID155521298
Molecular FormulaC17H12F3N7O2S
Molecular Weight435.39 g/mol
Exact Mass435.07
IUPAC Name3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESNC(=O)c1sccc1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2[nH]ncc12
InChIInChI=1S/C17H12F3N7O2S/c18-17(19,20)29-9-3-1-2-8(6-9)23-16-25-14(10-7-22-27-15(10)26-16)24-11-4-5-30-12(11)13(21)28/h1-7H,(H2,21,28)(H3,22,23,24,25,26,27)
InChIKeyWRKVGUHSZNDNMT-UHFFFAOYSA-N
XLogP3.90
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1372040
5-(2-thienyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2871964
N-(3-hydroxyphenyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3762193
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 10002909
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10138458
3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 10455492
2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 25151064
N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxamide
CID 57886820
3-[[2-[5-[3-(dimethylamino)propoxy]-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 68519952
3-(1H-Pyrrolo[2,3-b]pyridin-4-ylamino)-thiophene-2-carboxylic acid [2-(4-trifluoromethoxy-benzylamino)-ethyl]-amide
CID 70795639
3-(1H-Pyrrolo[2,3-b]pyridin-4-ylamino)-thiophene-2-carboxylic acid [2-(2-trifluoromethoxy-benzylamino)-ethyl]amide
CID 86673151
N-[3-fluoro-5-(trifluoromethoxy)phenyl]-6-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 170560752

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 155521298) is 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is NC(=O)c1sccc1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2[nH]ncc12.
What is the InChIKey of 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is WRKVGUHSZNDNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O2S/c18-17(19,20)29-9-3-1-2-8(6-9)23-16-25-14(10-7-22-27-15(10)26-16)24-11-4-5-30-12(11)13(21)28/h1-7H,(H2,21,28)(H3,22,23,24,25,26,27).
What are the key properties of 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 155521298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).