2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide

C52H56F2N8O6 — CID 167250289

About 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide

2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167250289) has the molecular formula C52H56F2N8O6 and a molecular weight of 927.07 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 167250289
• Molecular Formula: C52H56F2N8O6
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.43
• IUPAC Name: 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(C5=Nc6ncnc(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)c6C5)cc4)CC3)CC2)cc1N1CCC(=O)NCOC1
• InChI: InChI=1S/C52H56F2N8O6/c1-32-39(25-37(53)26-42(32)59-49(64)38-11-10-36(24-41(38)54)51(2,3)66)47-40-27-43(58-48(40)56-29-55-47)34-7-5-33(6-8-34)28-60-19-14-52(15-20-60)16-21-61(22-17-52)50(65)35-9-12-45(67-4)44(23-35)62-18-13-46(63)57-30-68-31-62/h5-12,23-26,29,66H,13-22,27-28,30-31H2,1-4H3,(H,57,63)(H,59,64)
• InChIKey: TZHXJYSIUFYHHF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 161.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167250289) is 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide is COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(C5=Nc6ncnc(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)c6C5)cc4)CC3)CC2)cc1N1CCC(=O)NCOC1.

What is the InChIKey of 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is TZHXJYSIUFYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N8O6/c1-32-39(25-37(53)26-42(32)59-49(64)38-11-10-36(24-41(38)54)51(2,3)66)47-40-27-43(58-48(40)56-29-55-47)34-7-5-33(6-8-34)28-60-19-14-52(15-20-60)16-21-61(22-17-52)50(65)35-9-12-45(67-4)44(23-35)62-18-13-46(63)57-30-68-31-62/h5-12,23-26,29,66H,13-22,27-28,30-31H2,1-4H3,(H,57,63)(H,59,64).

What are the key properties of 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide?

2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 927.07 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[5-fluoro-3-[6-[4-[[3-[4-methoxy-3-(6-oxo-1,3,7-oxadiazocan-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167250289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).