2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide

C45H45FN12O5S — CID 177118073

IUPAC2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cc21
InChIInChI=1S/C45H45FN12O5S/c1-53-36-24-29(4-7-32(36)41(52-53)57-16-10-37(59)50-45(57)63)28-8-14-54(15-9-28)26-38(60)56-19-17-55(18-20-56)31-5-2-27(3-6-31)30-22-33-34(35(46)23-30)25-58(43(33)62)39(40-47-11-12-48-40)42(61)51-44-49-13-21-64-44/h2-7,11-13,21-24,28,39H,8-10,14-20,25-26H2,1H3,(H,47,48)(H,49,51,61)(H,50,59,63)
InChIKeyQSWANGPRXSUOSA-UHFFFAOYSA-N
MW885.00 g/mol
LogP4.87
Rot. Bonds10

About 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 177118073) has the molecular formula C45H45FN12O5S and a molecular weight of 885.00 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID177118073
Molecular FormulaC45H45FN12O5S
Molecular Weight885.00 g/mol
Exact Mass884.33
IUPAC Name2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cc21
InChIInChI=1S/C45H45FN12O5S/c1-53-36-24-29(4-7-32(36)41(52-53)57-16-10-37(59)50-45(57)63)28-8-14-54(15-9-28)26-38(60)56-19-17-55(18-20-56)31-5-2-27(3-6-31)30-22-33-34(35(46)23-30)25-58(43(33)62)39(40-47-11-12-48-40)42(61)51-44-49-13-21-64-44/h2-7,11-13,21-24,28,39H,8-10,14-20,25-26H2,1H3,(H,47,48)(H,49,51,61)(H,50,59,63)
InChIKeyQSWANGPRXSUOSA-UHFFFAOYSA-N
XLogP4.87
TPSA185.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168273837
US11407738, Example 00426
CID 135149091
US11407738, Cmpd No. 519
CID 154627637
2-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 177647505
2-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 177656551
4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 68761449
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 87113538
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 87113539
1-[2-[4-Fluoro-2-[[3-methyl-1-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334358
1-[2-[4-Fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334429
1-[2-[4-Fluoro-2-[(4-imidazol-1-yl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334430
(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387253

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 177118073) is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cc21.
What is the InChIKey of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QSWANGPRXSUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN12O5S/c1-53-36-24-29(4-7-32(36)41(52-53)57-16-10-37(59)50-45(57)63)28-8-14-54(15-9-28)26-38(60)56-19-17-55(18-20-56)31-5-2-27(3-6-31)30-22-33-34(35(46)23-30)25-58(43(33)62)39(40-47-11-12-48-40)42(61)51-44-49-13-21-64-44/h2-7,11-13,21-24,28,39H,8-10,14-20,25-26H2,1H3,(H,47,48)(H,49,51,61)(H,50,59,63).
What are the key properties of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 885.00 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 177118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).