3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C30H20F4N6O2S — CID 19518754

IUPAC3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)c3ccccc3n2)cn1
InChIInChI=1S/C30H20F4N6O2S/c1-2-40-14-16(13-36-40)22-11-20(18-5-3-4-6-21(18)37-22)28(42)39-25-24-19(15-7-9-17(31)10-8-15)12-23(30(32,33)34)38-29(24)43-26(25)27(35)41/h3-14H,2H2,1H3,(H2,35,41)(H,39,42)
InChIKeyMBYHBTVOHPYEJM-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.90
Rot. Bonds6

About 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19518754) has the molecular formula C30H20F4N6O2S and a molecular weight of 604.59 g/mol. Its IUPAC name is 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19518754
Molecular FormulaC30H20F4N6O2S
Molecular Weight604.59 g/mol
Exact Mass604.13
IUPAC Name3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)c3ccccc3n2)cn1
InChIInChI=1S/C30H20F4N6O2S/c1-2-40-14-16(13-36-40)22-11-20(18-5-3-4-6-21(18)37-22)28(42)39-25-24-19(15-7-9-17(31)10-8-15)12-23(30(32,33)34)38-29(24)43-26(25)27(35)41/h3-14H,2H2,1H3,(H2,35,41)(H,39,42)
InChIKeyMBYHBTVOHPYEJM-UHFFFAOYSA-N
XLogP6.90
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19518740
4-(furan-2-yl)-3-[[2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19518458
6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19518801
6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19518802
3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19511845
3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19416556
3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19481713
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
6-(difluoromethyl)-3-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19511542
6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19512298
4-methyl-6-(trifluoromethyl)-3-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19512760
3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19281410

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19518754) is 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)c3ccccc3n2)cn1.
What is the InChIKey of 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MBYHBTVOHPYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N6O2S/c1-2-40-14-16(13-36-40)22-11-20(18-5-3-4-6-21(18)37-22)28(42)39-25-24-19(15-7-9-17(31)10-8-15)12-23(30(32,33)34)38-29(24)43-26(25)27(35)41/h3-14H,2H2,1H3,(H2,35,41)(H,39,42).
What are the key properties of 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.59 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19518754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).