1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C₅₀H₅₁F₃N₁₂O₄ — CID 156516054

About 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 156516054) has the molecular formula C₅₀H₅₁F₃N₁₂O₄ and a molecular weight of 941.03 g/mol. Its IUPAC name is 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 156516054
• Molecular Formula: C₅₀H₅₁F₃N₁₂O₄
• Molecular Weight: 941.03 g/mol
• Exact Mass: 940.41
• IUPAC Name: 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(CNc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21
• InChI: InChI=1S/C50H51F3N12O4/c1-59-41-25-32(9-12-35(41)47(58-59)64-18-14-44(66)57-49(64)69)38-13-17-60(29-50(38,52)53)28-45(67)62-21-19-61(20-22-62)34-10-7-31(8-11-34)33-23-36-37(39(51)24-33)27-65(48(36)68)42(26-55-43-6-2-3-15-54-43)46-40-5-4-16-63(40)30-56-46/h2-3,6-12,15,23-25,30,38,42H,4-5,13-14,16-22,26-29H2,1H3,(H,54,55)(H,57,66,69)
• InChIKey: QWZQGTYDWGEEIG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 157.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 156516054) is 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(CNc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21.

What is the InChIKey of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is QWZQGTYDWGEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F3N12O4/c1-59-41-25-32(9-12-35(41)47(58-59)64-18-14-44(66)57-49(64)69)38-13-17-60(29-50(38,52)53)28-45(67)62-21-19-61(20-22-62)34-10-7-31(8-11-34)33-23-36-37(39(51)24-33)27-65(48(36)68)42(26-55-43-6-2-3-15-54-43)46-40-5-4-16-63(40)30-56-46/h2-3,6-12,15,23-25,30,38,42H,4-5,13-14,16-22,26-29H2,1H3,(H,54,55)(H,57,66,69).

What are the key properties of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 941.03 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156516054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156516054 — identifiers, structure, computed properties (public domain)

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