N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C21H16F3N5O2S — CID 10139372

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O2S/c1-31-17-6-5-14(8-16(17)21(22,23)24)28-19(30)13-4-2-3-12(7-13)10-32-20-15-9-27-29-18(15)25-11-26-20/h2-9,11H,10H2,1H3,(H,28,30)(H,25,26,27,29)
InChIKeyFPUWPELTJPFOFI-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.92
Rot. Bonds6

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 10139372) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID10139372
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O2S/c1-31-17-6-5-14(8-16(17)21(22,23)24)28-19(30)13-4-2-3-12(7-13)10-32-20-15-9-27-29-18(15)25-11-26-20/h2-9,11H,10H2,1H3,(H,28,30)(H,25,26,27,29)
InChIKeyFPUWPELTJPFOFI-UHFFFAOYSA-N
XLogP4.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
Acetic acid N'-{2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetyl}-hydrazide
CID 1445543
4-((4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)benzamide
CID 49782107
3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155515119
2,6-difluoro-3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155541683
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
6-(2-methoxyphenyl)-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801565
[[[6-[3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CID 172466621
N-[4-(difluoromethoxy)phenyl]-1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16592173
4-fluoro-N-(2-(6-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 16819653

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 10139372) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is FPUWPELTJPFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-31-17-6-5-14(8-16(17)21(22,23)24)28-19(30)13-4-2-3-12(7-13)10-32-20-15-9-27-29-18(15)25-11-26-20/h2-9,11H,10H2,1H3,(H,28,30)(H,25,26,27,29).
What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 459.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 10139372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).