(2S)-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-pyridin-2-ylacetamide

C50H51FN12O5 — CID 156515908

About (2S)-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-pyridin-2-ylacetamide

(2S)-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-pyridin-2-ylacetamide (PubChem CID 156515908) has the molecular formula C50H51FN12O5 and a molecular weight of 919.03 g/mol. Its IUPAC name is (2S)-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-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-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-pyridin-2-ylacetamide
• PubChem CID: 156515908
• Molecular Formula: C50H51FN12O5
• Molecular Weight: 919.03 g/mol
• Exact Mass: 918.41
• IUPAC Name: (2S)-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-pyridin-2-ylacetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N([C@H](C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C50H51FN12O5/c1-57-41-27-33(9-12-36(41)47(56-57)62-20-15-43(64)55-50(62)68)32-13-18-58(19-14-32)29-44(65)60-23-21-59(22-24-60)35-10-7-31(8-11-35)34-25-37-38(39(51)26-34)28-63(49(37)67)46(45-40-5-4-17-61(40)30-53-45)48(66)54-42-6-2-3-16-52-42/h2-3,6-12,16,25-27,30,32,46H,4-5,13-15,17-24,28-29H2,1H3,(H,52,54,66)(H,55,64,68)/t46-/m0/s1
• InChIKey: RGGPMKSPSAYHQB-DXQCBLCSSA-N
• XLogP: 5.23
• TPSA: 174.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-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-pyridin-2-ylacetamide?

The IUPAC name of (2S)-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-pyridin-2-ylacetamide (CID 156515908) is (2S)-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-pyridin-2-ylacetamide.

What is the SMILES notation for (2S)-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-pyridin-2-ylacetamide?

The canonical SMILES for (2S)-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-pyridin-2-ylacetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N([C@H](C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)cc21.

What is the InChIKey of (2S)-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-pyridin-2-ylacetamide?

The InChIKey is RGGPMKSPSAYHQB-DXQCBLCSSA-N. The full InChI is InChI=1S/C50H51FN12O5/c1-57-41-27-33(9-12-36(41)47(56-57)62-20-15-43(64)55-50(62)68)32-13-18-58(19-14-32)29-44(65)60-23-21-59(22-24-60)35-10-7-31(8-11-35)34-25-37-38(39(51)26-34)28-63(49(37)67)46(45-40-5-4-17-61(40)30-53-45)48(66)54-42-6-2-3-16-52-42/h2-3,6-12,16,25-27,30,32,46H,4-5,13-15,17-24,28-29H2,1H3,(H,52,54,66)(H,55,64,68)/t46-/m0/s1.

What are the key properties of (2S)-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-pyridin-2-ylacetamide?

(2S)-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-pyridin-2-ylacetamide has a molecular weight of 919.03 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 (2S)-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-pyridin-2-ylacetamide is sourced from PubChem (CID 156515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).