ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C21H21N9OS — CID 142530614

IUPACethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC.Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3ccc4[nH]cnc4n3)c(=O)c21
InChIInChI=1S/C19H15N9OS.C2H6/c1-27-15-12(16-18(27)25-14(30-16)6-10-4-5-22-26-10)7-23-28(19(15)29)8-11-2-3-13-17(24-11)21-9-20-13;1-2/h2-5,7,9H,6,8H2,1H3,(H,22,26)(H,20,21,24);1-2H3
InChIKeyVLGZODADPILHSC-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.00
Rot. Bonds4

About ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 142530614) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Nameethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID142530614
Molecular FormulaC21H21N9OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Nameethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC.Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3ccc4[nH]cnc4n3)c(=O)c21
InChIInChI=1S/C19H15N9OS.C2H6/c1-27-15-12(16-18(27)25-14(30-16)6-10-4-5-22-26-10)7-23-28(19(15)29)8-11-2-3-13-17(24-11)21-9-20-13;1-2/h2-5,7,9H,6,8H2,1H3,(H,22,26)(H,20,21,24);1-2H3
InChIKeyVLGZODADPILHSC-UHFFFAOYSA-N
XLogP3.00
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 166834160
7-methyl-10-[2-(6-methyl-2-pyridinyl)ethyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570662
10-[[4-(2-aminoprop-2-enyl)-1-methylpyrazol-3-yl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570665
4-[[6-amino-4-[[1-methyl-3-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]pyrazol-4-yl]methyl]-2-pyridinyl]methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158223
10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174040992
10-[2-amino-4,4,4-trifluoro-3-(methyliminomethyl)but-2-enyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174020805
3-amino-2-methanimidoyl-4-[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]but-2-enenitrile
CID 174041002
10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-5-thia-3,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
CID 162683544
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345

Frequently Asked Questions

What is the IUPAC name of ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 142530614) is ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CC.Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(Cc3ccc4[nH]cnc4n3)c(=O)c21.
What is the InChIKey of ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is VLGZODADPILHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N9OS.C2H6/c1-27-15-12(16-18(27)25-14(30-16)6-10-4-5-22-26-10)7-23-28(19(15)29)8-11-2-3-13-17(24-11)21-9-20-13;1-2/h2-5,7,9H,6,8H2,1H3,(H,22,26)(H,20,21,24);1-2H3.
What are the key properties of ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 447.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 142530614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).