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

C21H20ClF2N7O2S — CID 19266923

IUPAC3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c1C
InChIInChI=1S/C21H20ClF2N7O2S/c1-5-31-8(2)11(7-26-31)10-6-12(18(23)24)27-21-13(10)15(17(34-21)19(25)32)28-20(33)16-14(22)9(3)30(4)29-16/h6-7,18H,5H2,1-4H3,(H2,25,32)(H,28,33)
InChIKeyARVUPQHDAITFNA-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.47
Rot. Bonds6

About 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

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 (PubChem CID 19266923) has the molecular formula C21H20ClF2N7O2S and a molecular weight of 507.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19266923
Molecular FormulaC21H20ClF2N7O2S
Molecular Weight507.95 g/mol
Exact Mass507.11
IUPAC Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c1C
InChIInChI=1S/C21H20ClF2N7O2S/c1-5-31-8(2)11(7-26-31)10-6-12(18(23)24)27-21-13(10)15(17(34-21)19(25)32)28-20(33)16-14(22)9(3)30(4)29-16/h6-7,18H,5H2,1-4H3,(H2,25,32)(H,28,33)
InChIKeyARVUPQHDAITFNA-UHFFFAOYSA-N
XLogP4.47
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.47
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)-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-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19480278
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
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-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477384
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
3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280387
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
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[2-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19537107
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c1C.
What is the InChIKey of 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?
The InChIKey is ARVUPQHDAITFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O2S/c1-5-31-8(2)11(7-26-31)10-6-12(18(23)24)27-21-13(10)15(17(34-21)19(25)32)28-20(33)16-14(22)9(3)30(4)29-16/h6-7,18H,5H2,1-4H3,(H2,25,32)(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 507.95 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19266923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).