2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide

C51H51FN12O5 — CID 156505555

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc4)C5)CC3)cc21
InChIInChI=1S/C51H51FN12O5/c1-58-41-23-33(9-12-36(41)47(57-58)63-20-15-43(65)56-50(63)69)32-13-18-59(19-14-32)25-44(66)62-28-51(29-62)26-61(27-51)35-10-7-31(8-11-35)34-21-37-38(39(52)22-34)24-64(49(37)68)46(45-40-5-4-17-60(40)30-54-45)48(67)55-42-6-2-3-16-53-42/h2-3,6-12,16,21-23,30,32,46H,4-5,13-15,17-20,24-29H2,1H3,(H,53,55,67)(H,56,65,69)
InChIKeyMCELMAWMXWRFJT-UHFFFAOYSA-N
MW931.05 g/mol
LogP5.23
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (PubChem CID 156505555) has the molecular formula C51H51FN12O5 and a molecular weight of 931.05 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
PubChem CID156505555
Molecular FormulaC51H51FN12O5
Molecular Weight931.05 g/mol
Exact Mass930.41
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc4)C5)CC3)cc21
InChIInChI=1S/C51H51FN12O5/c1-58-41-23-33(9-12-36(41)47(57-58)63-20-15-43(65)56-50(63)69)32-13-18-59(19-14-32)25-44(66)62-28-51(29-62)26-61(27-51)35-10-7-31(8-11-35)34-21-37-38(39(52)22-34)24-64(49(37)68)46(45-40-5-4-17-60(40)30-54-45)48(67)55-42-6-2-3-16-53-42/h2-3,6-12,16,21-23,30,32,46H,4-5,13-15,17-20,24-29H2,1H3,(H,53,55,67)(H,56,65,69)
InChIKeyMCELMAWMXWRFJT-UHFFFAOYSA-N
XLogP5.23
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.05
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (CID 156505555) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc4)C5)CC3)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?
The InChIKey is MCELMAWMXWRFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51FN12O5/c1-58-41-23-33(9-12-36(41)47(57-58)63-20-15-43(65)56-50(63)69)32-13-18-59(19-14-32)25-44(66)62-28-51(29-62)26-61(27-51)35-10-7-31(8-11-35)34-21-37-38(39(52)22-34)24-64(49(37)68)46(45-40-5-4-17-60(40)30-54-45)48(67)55-42-6-2-3-16-53-42/h2-3,6-12,16,21-23,30,32,46H,4-5,13-15,17-20,24-29H2,1H3,(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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide has a molecular weight of 931.05 g/mol, XLogP of 5.23, 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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 156505555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).