3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C28H22F3N5O3S — CID 19275147

IUPAC3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)n2)c(C)c1
InChIInChI=1S/C28H22F3N5O3S/c1-15-8-9-20(16(2)12-15)39-14-36-11-10-19(35-36)26(38)34-23-22-18(17-6-4-3-5-7-17)13-21(28(29,30)31)33-27(22)40-24(23)25(32)37/h3-13H,14H2,1-2H3,(H2,32,37)(H,34,38)
InChIKeyMNGTXHKMUADILV-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.18
Rot. Bonds7

About 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275147) has the molecular formula C28H22F3N5O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19275147
Molecular FormulaC28H22F3N5O3S
Molecular Weight565.58 g/mol
Exact Mass565.14
IUPAC Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)n2)c(C)c1
InChIInChI=1S/C28H22F3N5O3S/c1-15-8-9-20(16(2)12-15)39-14-36-11-10-19(35-36)26(38)34-23-22-18(17-6-4-3-5-7-17)13-21(28(29,30)31)33-27(22)40-24(23)25(32)37/h3-13H,14H2,1-2H3,(H2,32,37)(H,34,38)
InChIKeyMNGTXHKMUADILV-UHFFFAOYSA-N
XLogP6.18
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-(4-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1086315
7-(difluoromethyl)-2-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 135768541
1-ethyl-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
CID 156022170
5-methoxy-2-methyl-N-[[5-[4-(trifluoromethoxy)phenyl]-2-thienyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155537190
5-methoxy-2-methyl-N-[[2-[4-(trifluoromethoxy)phenyl]thiazol-5-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155553265
3-amino-N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1003803
2-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one
CID 4766833
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4773992
4-methyl-2-[1-(4-trifluoromethoxy-benzyl)-1H-pyrazol-3-yl]-thiazole-5-carboxylic acid (pyridin-3-ylmethyl)amide
CID 24951858
4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
CID 59489550
4-(2,3-Difluoro-6-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 66855052
4-(2-Fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 66855496

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275147) is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)n2)c(C)c1.
What is the InChIKey of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MNGTXHKMUADILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3S/c1-15-8-9-20(16(2)12-15)39-14-36-11-10-19(35-36)26(38)34-23-22-18(17-6-4-3-5-7-17)13-21(28(29,30)31)33-27(22)40-24(23)25(32)37/h3-13H,14H2,1-2H3,(H2,32,37)(H,34,38).
What are the key properties of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).