2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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

C44H44FN13O5S — CID 177118049

IUPAC2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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(N3CCN(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/C44H44FN13O5S/c1-52-35-24-30(6-7-31(35)40(51-52)57-12-8-36(59)49-44(57)63)55-15-13-53(14-16-55)26-37(60)56-19-17-54(18-20-56)29-4-2-27(3-5-29)28-22-32-33(34(45)23-28)25-58(42(32)62)38(39-46-9-10-47-39)41(61)50-43-48-11-21-64-43/h2-7,9-11,21-24,38H,8,12-20,25-26H2,1H3,(H,46,47)(H,48,50,61)(H,49,59,63)
InChIKeyLUQKPNWTOITLSD-UHFFFAOYSA-N
MW885.99 g/mol
LogP3.81
Rot. Bonds10

About 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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]piperazin-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 177118049) has the molecular formula C44H44FN13O5S and a molecular weight of 885.99 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]piperazin-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]piperazin-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 CID177118049
Molecular FormulaC44H44FN13O5S
Molecular Weight885.99 g/mol
Exact Mass885.33
IUPAC Name2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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(N3CCN(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/C44H44FN13O5S/c1-52-35-24-30(6-7-31(35)40(51-52)57-12-8-36(59)49-44(57)63)55-15-13-53(14-16-55)26-37(60)56-19-17-54(18-20-56)29-4-2-27(3-5-29)28-22-32-33(34(45)23-28)25-58(42(32)62)38(39-46-9-10-47-39)41(61)50-43-48-11-21-64-43/h2-7,9-11,21-24,38H,8,12-20,25-26H2,1H3,(H,46,47)(H,48,50,61)(H,49,59,63)
InChIKeyLUQKPNWTOITLSD-UHFFFAOYSA-N
XLogP3.81
TPSA188.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.99
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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

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Related Compounds

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
1-[2-[4-fluoro-2-[[4-(2-methyl-7H-pyrrolo[1,2-a]imidazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 134222569
(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
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-(1,3-thiazol-2-yl)ethyl]benzamide
CID 140591066

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]piperazin-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]piperazin-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 177118049) is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazin-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]piperazin-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]piperazin-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(N3CCN(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]piperazin-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 LUQKPNWTOITLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN13O5S/c1-52-35-24-30(6-7-31(35)40(51-52)57-12-8-36(59)49-44(57)63)55-15-13-53(14-16-55)26-37(60)56-19-17-54(18-20-56)29-4-2-27(3-5-29)28-22-32-33(34(45)23-28)25-58(42(32)62)38(39-46-9-10-47-39)41(61)50-43-48-11-21-64-43/h2-7,9-11,21-24,38H,8,12-20,25-26H2,1H3,(H,46,47)(H,48,50,61)(H,49,59,63).
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]piperazin-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]piperazin-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 885.99 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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]piperazin-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 177118049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).