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

C23H20F3N5O3S — CID 19275074

IUPAC3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(C)c34)n2)c(C)c1
InChIInChI=1S/C23H20F3N5O3S/c1-11-4-5-15(12(2)8-11)34-10-31-7-6-14(30-31)21(33)29-18-17-13(3)9-16(23(24,25)26)28-22(17)35-19(18)20(27)32/h4-9H,10H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeyUBVIGWFGYVUDRK-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.82
Rot. Bonds6

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

3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275074) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19275074
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(C)c34)n2)c(C)c1
InChIInChI=1S/C23H20F3N5O3S/c1-11-4-5-15(12(2)8-11)34-10-31-7-6-14(30-31)21(33)29-18-17-13(3)9-16(23(24,25)26)28-22(17)35-19(18)20(27)32/h4-9H,10H2,1-3H3,(H2,27,32)(H,29,33)
InChIKeyUBVIGWFGYVUDRK-UHFFFAOYSA-N
XLogP4.82
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.82
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
3-(3-methoxyphenyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 3240479
3-(3-methoxyphenyl)-1-methyl-N-pyridin-3-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856300
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
3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[2-(4-ethoxyphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 16029524
N-[(4-ethoxyphenyl)methyl]-4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 16016637
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
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
3-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 11647164
4-methyl-2-[1-(4-trifluoromethoxy-benzyl)-1H-pyrazol-3-yl]-thiazole-5-carboxylic acid (pyridin-3-ylmethyl)amide
CID 24951858

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275074) is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-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-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(C)c34)n2)c(C)c1.
What is the InChIKey of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is UBVIGWFGYVUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c1-11-4-5-15(12(2)8-11)34-10-31-7-6-14(30-31)21(33)29-18-17-13(3)9-16(23(24,25)26)28-22(17)35-19(18)20(27)32/h4-9H,10H2,1-3H3,(H2,27,32)(H,29,33).
What are the key properties of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.82, 6 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-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).