6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

C40H31FN12OS — CID 158211275

IUPAC6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
SMILESFCCn1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.OCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cs1
InChIInChI=1S/C20H16FN7.C20H15N5OS/c21-7-9-27-13-16(11-23-27)18-5-6-19-20(24-18)28(26-25-19)12-14-3-4-17-15(10-14)2-1-8-22-17;26-11-16-9-15(12-27-16)18-5-6-19-20(22-18)25(24-23-19)10-13-3-4-17-14(8-13)2-1-7-21-17/h1-6,8,10-11,13H,7,9,12H2;1-9,12,26H,10-11H2
InChIKeyGCCKPJRZENKDQI-UHFFFAOYSA-N
MW746.84 g/mol
LogP6.90
Rot. Bonds9

About 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (PubChem CID 158211275) has the molecular formula C40H31FN12OS and a molecular weight of 746.84 g/mol. Its IUPAC name is 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
PubChem CID158211275
Molecular FormulaC40H31FN12OS
Molecular Weight746.84 g/mol
Exact Mass746.24
IUPAC Name6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
SMILESFCCn1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.OCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cs1
InChIInChI=1S/C20H16FN7.C20H15N5OS/c21-7-9-27-13-16(11-23-27)18-5-6-19-20(24-18)28(26-25-19)12-14-3-4-17-15(10-14)2-1-8-22-17;26-11-16-9-15(12-27-16)18-5-6-19-20(22-18)25(24-23-19)10-13-3-4-17-14(8-13)2-1-7-21-17/h1-6,8,10-11,13H,7,9,12H2;1-9,12,26H,10-11H2
InChIKeyGCCKPJRZENKDQI-UHFFFAOYSA-N
XLogP6.90
TPSA151.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.84
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol with MolForge

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Related Compounds

2-[1-(5-Methylthiophen-2-yl)indazol-5-yl]ethanol;2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol
CID 68812936
[[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
CID 137287333
[5-[3-(Quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
CID 53262067
(4-(3-(Quinolin-6-ylmethyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)thiophen-2-yl)methanol
CID 58514798
1-[4-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-6-yl]thiophen-2-yl]-2-[2-(2-quinolin-3-ylimidazo[1,2-a]pyridin-6-yl)-4-pyridinyl]ethane-1,2-diol
CID 123646124
3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 126672782
phenyl-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137246349
phenyl-[[5-[3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
CID 137255097
phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
CID 137286962
[4-(8-Amino-5-quinolin-6-ylimidazo[1,2-a]pyrazin-6-yl)thiophen-2-yl]methanol
CID 137372652
3-(1,3-dimethylindazol-5-yl)-2,6-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]imidazo[1,2-b]pyridazin-8-amine;N-[4-[[[8-(1,3-dimethylindazol-5-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]methanesulfonamide;[5-[[[8-(1,3-dimethylindazol-5-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-pyridinyl]methanol;3-(1,3-dimethylindazol-5-yl)-2,6-dimethyl-N-(pyridin-4-ylmethyl)imidazo[1,2-b]pyridazin-8-amine;8-(1,3-dimethylindazol-5-yl)-2,7-dimethyl-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158145525
6-[[5-(4-methylthiophen-2-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[2-[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]propan-2-yl]quinoline
CID 160723923

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The IUPAC name of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (CID 158211275) is 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.
What is the SMILES notation for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The canonical SMILES for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is FCCn1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.OCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cs1.
What is the InChIKey of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The InChIKey is GCCKPJRZENKDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7.C20H15N5OS/c21-7-9-27-13-16(11-23-27)18-5-6-19-20(24-18)28(26-25-19)12-14-3-4-17-15(10-14)2-1-8-22-17;26-11-16-9-15(12-27-16)18-5-6-19-20(22-18)25(24-23-19)10-13-3-4-17-14(8-13)2-1-7-21-17/h1-6,8,10-11,13H,7,9,12H2;1-9,12,26H,10-11H2.
What are the key properties of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol has a molecular weight of 746.84 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 158211275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).