4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile

C41H40F3N7O2 — CID 166891898

IUPAC4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCOc1cc(/C=C/c2nccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C#N)c(C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C41H40F3N7O2/c1-26-32(6-5-7-36(26)49-40-39-29(10-13-47-40)18-27(22-48-39)23-51-17-12-31(52)25-51)33-11-14-46-37(34(33)21-45)9-8-28-20-38(53-2)30(19-35(28)41(42,43)44)24-50-15-3-4-16-50/h5-11,13-14,18-20,22,31,52H,3-4,12,15-17,23-25H2,1-2H3,(H,47,49)/b9-8+/t31-/m1/s1
InChIKeyDICSTLVKJVAREF-YKCTVQLTSA-N
MW719.81 g/mol
LogP7.98
Rot. Bonds10

About 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile

4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 166891898) has the molecular formula C41H40F3N7O2 and a molecular weight of 719.81 g/mol. Its IUPAC name is 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID166891898
Molecular FormulaC41H40F3N7O2
Molecular Weight719.81 g/mol
Exact Mass719.32
IUPAC Name4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCOc1cc(/C=C/c2nccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C#N)c(C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C41H40F3N7O2/c1-26-32(6-5-7-36(26)49-40-39-29(10-13-47-40)18-27(22-48-39)23-51-17-12-31(52)25-51)33-11-14-46-37(34(33)21-45)9-8-28-20-38(53-2)30(19-35(28)41(42,43)44)24-50-15-3-4-16-50/h5-11,13-14,18-20,22,31,52H,3-4,12,15-17,23-25H2,1-2H3,(H,47,49)/b9-8+/t31-/m1/s1
InChIKeyDICSTLVKJVAREF-YKCTVQLTSA-N
XLogP7.98
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile (CID 166891898) is 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile is COc1cc(/C=C/c2nccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C#N)c(C(F)(F)F)cc1CN1CCCC1.
What is the InChIKey of 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is DICSTLVKJVAREF-YKCTVQLTSA-N. The full InChI is InChI=1S/C41H40F3N7O2/c1-26-32(6-5-7-36(26)49-40-39-29(10-13-47-40)18-27(22-48-39)23-51-17-12-31(52)25-51)33-11-14-46-37(34(33)21-45)9-8-28-20-38(53-2)30(19-35(28)41(42,43)44)24-50-15-3-4-16-50/h5-11,13-14,18-20,22,31,52H,3-4,12,15-17,23-25H2,1-2H3,(H,47,49)/b9-8+/t31-/m1/s1.
What are the key properties of 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile?
4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 719.81 g/mol, XLogP of 7.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-[(E)-2-[5-methoxy-4-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166891898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).