2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide

C52H53FN12O5 — CID 156515596

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)C4(CC4)C3)cc21
InChIInChI=1S/C52H53FN12O5/c1-59-42-27-33(9-12-37(42)48(58-59)64-20-14-44(66)57-51(64)70)34-13-19-63(52(28-34)15-16-52)30-45(67)61-23-21-60(22-24-61)36-10-7-32(8-11-36)35-25-38-39(40(53)26-35)29-65(50(38)69)47(46-41-5-4-18-62(41)31-55-46)49(68)56-43-6-2-3-17-54-43/h2-3,6-12,17,25-27,31,34,47H,4-5,13-16,18-24,28-30H2,1H3,(H,54,56,68)(H,57,66,70)
InChIKeyVBLBFZKVMIVZDO-UHFFFAOYSA-N
MW945.07 g/mol
LogP5.76
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (PubChem CID 156515596) has the molecular formula C52H53FN12O5 and a molecular weight of 945.07 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
PubChem CID156515596
Molecular FormulaC52H53FN12O5
Molecular Weight945.07 g/mol
Exact Mass944.42
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)C4(CC4)C3)cc21
InChIInChI=1S/C52H53FN12O5/c1-59-42-27-33(9-12-37(42)48(58-59)64-20-14-44(66)57-51(64)70)34-13-19-63(52(28-34)15-16-52)30-45(67)61-23-21-60(22-24-61)36-10-7-32(8-11-36)35-25-38-39(40(53)26-35)29-65(50(38)69)47(46-41-5-4-18-62(41)31-55-46)49(68)56-43-6-2-3-17-54-43/h2-3,6-12,17,25-27,31,34,47H,4-5,13-16,18-24,28-30H2,1H3,(H,54,56,68)(H,57,66,70)
InChIKeyVBLBFZKVMIVZDO-UHFFFAOYSA-N
XLogP5.76
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.07
LogP ≤ 55.76
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-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide 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-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (CID 156515596) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)C4(CC4)C3)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?
The InChIKey is VBLBFZKVMIVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53FN12O5/c1-59-42-27-33(9-12-37(42)48(58-59)64-20-14-44(66)57-51(64)70)34-13-19-63(52(28-34)15-16-52)30-45(67)61-23-21-60(22-24-61)36-10-7-32(8-11-36)35-25-38-39(40(53)26-35)29-65(50(38)69)47(46-41-5-4-18-62(41)31-55-46)49(68)56-43-6-2-3-17-54-43/h2-3,6-12,17,25-27,31,34,47H,4-5,13-16,18-24,28-30H2,1H3,(H,54,56,68)(H,57,66,70).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide has a molecular weight of 945.07 g/mol, XLogP of 5.76, 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-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 156515596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).