3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C18H14BrF2N7O2S — CID 19507768

IUPAC3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4[nH]ncc4Br)c23)cnn1C
InChIInChI=1S/C18H14BrF2N7O2S/c1-6-8(4-24-28(6)2)7-3-10(15(20)21)25-18-11(7)13(14(31-18)16(22)29)26-17(30)12-9(19)5-23-27-12/h3-5,15H,1-2H3,(H2,22,29)(H,23,27)(H,26,30)
InChIKeyGIMBLUPCAVKAQC-UHFFFAOYSA-N
MW510.32 g/mol
LogP3.78
Rot. Bonds5

About 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19507768) has the molecular formula C18H14BrF2N7O2S and a molecular weight of 510.32 g/mol. Its IUPAC name is 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19507768
Molecular FormulaC18H14BrF2N7O2S
Molecular Weight510.32 g/mol
Exact Mass509.01
IUPAC Name3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4[nH]ncc4Br)c23)cnn1C
InChIInChI=1S/C18H14BrF2N7O2S/c1-6-8(4-24-28(6)2)7-3-10(15(20)21)25-18-11(7)13(14(31-18)16(22)29)26-17(30)12-9(19)5-23-27-12/h3-5,15H,1-2H3,(H2,22,29)(H,23,27)(H,26,30)
InChIKeyGIMBLUPCAVKAQC-UHFFFAOYSA-N
XLogP3.78
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)-4-(1,5-dimethylpyrazol-4-yl)-3-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19511171
3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19450402
6-(difluoromethyl)-3-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19519613
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
3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19447520
6-(difluoromethyl)-3-[[1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280129
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-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19508338
3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19451454
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)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19478530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19507768) is 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4[nH]ncc4Br)c23)cnn1C.
What is the InChIKey of 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GIMBLUPCAVKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N7O2S/c1-6-8(4-24-28(6)2)7-3-10(15(20)21)25-18-11(7)13(14(31-18)16(22)29)26-17(30)12-9(19)5-23-27-12/h3-5,15H,1-2H3,(H2,22,29)(H,23,27)(H,26,30).
What are the key properties of 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 510.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19507768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).