2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

C42H43N7O2 — CID 175787394

About 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 175787394) has the molecular formula C42H43N7O2 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 175787394
• Molecular Formula: C42H43N7O2
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.35
• IUPAC Name: 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C42H43N7O2/c1-26-12-15-48(22-26)23-29-17-32(20-43)39-37(19-29)47-41(51-39)35-9-5-7-33(27(35)2)34-8-6-10-36(28(34)3)46-40-38-31(11-14-44-40)18-30(21-45-38)24-49-16-13-42(4,50)25-49/h5-11,14,17-19,21,26,50H,12-13,15-16,22-25H2,1-4H3,(H,44,46)/t26-,42+/m1/s1
• InChIKey: WYSOOMRZBDICBX-CBWMPJGPSA-N
• XLogP: 8.14
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (CID 175787394) is 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nccc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C)C4)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is WYSOOMRZBDICBX-CBWMPJGPSA-N. The full InChI is InChI=1S/C42H43N7O2/c1-26-12-15-48(22-26)23-29-17-32(20-43)39-37(19-29)47-41(51-39)35-9-5-7-33(27(35)2)34-8-6-10-36(28(34)3)46-40-38-31(11-14-44-40)18-30(21-45-38)24-49-16-13-42(4,50)25-49/h5-11,14,17-19,21,26,50H,12-13,15-16,22-25H2,1-4H3,(H,44,46)/t26-,42+/m1/s1.

What are the key properties of 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 677.85 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175787394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).