2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide

C51H53FN12O5 — CID 156516239

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)C(c2ncn3c2CCC3)N2Cc3c(F)cc(-c4ccc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3C2=O)nc1
InChIInChI=1S/C51H53FN12O5/c1-31-5-12-43(53-27-31)55-49(67)47(46-41-4-3-16-62(41)30-54-46)64-28-39-38(50(64)68)24-35(25-40(39)52)32-6-9-36(10-7-32)60-20-22-61(23-21-60)45(66)29-59-17-13-33(14-18-59)34-8-11-37-42(26-34)58(2)57-48(37)63-19-15-44(65)56-51(63)69/h5-12,24-27,30,33,47H,3-4,13-23,28-29H2,1-2H3,(H,53,55,67)(H,56,65,69)
InChIKeyYBJMOUVOVAJOKC-UHFFFAOYSA-N
MW933.06 g/mol
LogP5.54
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide (PubChem CID 156516239) has the molecular formula C51H53FN12O5 and a molecular weight of 933.06 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide
PubChem CID156516239
Molecular FormulaC51H53FN12O5
Molecular Weight933.06 g/mol
Exact Mass932.42
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)C(c2ncn3c2CCC3)N2Cc3c(F)cc(-c4ccc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3C2=O)nc1
InChIInChI=1S/C51H53FN12O5/c1-31-5-12-43(53-27-31)55-49(67)47(46-41-4-3-16-62(41)30-54-46)64-28-39-38(50(64)68)24-35(25-40(39)52)32-6-9-36(10-7-32)60-20-22-61(23-21-60)45(66)29-59-17-13-33(14-18-59)34-8-11-37-42(26-34)58(2)57-48(37)63-19-15-44(65)56-51(63)69/h5-12,24-27,30,33,47H,3-4,13-23,28-29H2,1-2H3,(H,53,55,67)(H,56,65,69)
InChIKeyYBJMOUVOVAJOKC-UHFFFAOYSA-N
XLogP5.54
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.06
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide (CID 156516239) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(NC(=O)C(c2ncn3c2CCC3)N2Cc3c(F)cc(-c4ccc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc3C2=O)nc1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is YBJMOUVOVAJOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53FN12O5/c1-31-5-12-43(53-27-31)55-49(67)47(46-41-4-3-16-62(41)30-54-46)64-28-39-38(50(64)68)24-35(25-40(39)52)32-6-9-36(10-7-32)60-20-22-61(23-21-60)45(66)29-59-17-13-33(14-18-59)34-8-11-37-42(26-34)58(2)57-48(37)63-19-15-44(65)56-51(63)69/h5-12,24-27,30,33,47H,3-4,13-23,28-29H2,1-2H3,(H,53,55,67)(H,56,65,69).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 933.06 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-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]-N-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 156516239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).