6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C21H18F5N7O2S — CID 19480278

IUPAC6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(C(F)(F)F)nn4C)c23)c1C
InChIInChI=1S/C21H18F5N7O2S/c1-4-33-8(2)10(7-28-33)9-5-11(17(22)23)29-20-14(9)15(16(36-20)18(27)34)30-19(35)12-6-13(21(24,25)26)31-32(12)3/h5-7,17H,4H2,1-3H3,(H2,27,34)(H,30,35)
InChIKeyNDUZYUGFSYTCML-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.53
Rot. Bonds6

About 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19480278) has the molecular formula C21H18F5N7O2S and a molecular weight of 527.48 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19480278
Molecular FormulaC21H18F5N7O2S
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC Name6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(C(F)(F)F)nn4C)c23)c1C
InChIInChI=1S/C21H18F5N7O2S/c1-4-33-8(2)10(7-28-33)9-5-11(17(22)23)29-20-14(9)15(16(36-20)18(27)34)30-19(35)12-6-13(21(24,25)26)31-32(12)3/h5-7,17H,4H2,1-3H3,(H2,27,34)(H,30,35)
InChIKeyNDUZYUGFSYTCML-UHFFFAOYSA-N
XLogP4.53
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(difluoromethyl)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19279798
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19508338
3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266923
6-(difluoromethyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280609
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19530980
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19478530
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 19440308
3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19459783
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19455982
3-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19268429
3-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19268421
6-(difluoromethyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19481477

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19480278) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(C(F)(F)F)nn4C)c23)c1C.
What is the InChIKey of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NDUZYUGFSYTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O2S/c1-4-33-8(2)10(7-28-33)9-5-11(17(22)23)29-20-14(9)15(16(36-20)18(27)34)30-19(35)12-6-13(21(24,25)26)31-32(12)3/h5-7,17H,4H2,1-3H3,(H2,27,34)(H,30,35).
What are the key properties of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).