8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C30H29F2N5O2 — CID 169079794

IUPAC8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C30H29F2N5O2/c1-19-16-37(27-14-28(38)35(2)26-13-12-24(15-33)34-29(26)27)25(18-39-3)17-36(19)30(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h4-14,19,25,30H,16-18H2,1-3H3/t19?,25-/m1/s1
InChIKeyJDSGMIINKLWWQL-OPEAARRCSA-N
MW529.59 g/mol
LogP4.40
Rot. Bonds6

About 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 169079794) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID169079794
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C30H29F2N5O2/c1-19-16-37(27-14-28(38)35(2)26-13-12-24(15-33)34-29(26)27)25(18-39-3)17-36(19)30(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h4-14,19,25,30H,16-18H2,1-3H3/t19?,25-/m1/s1
InChIKeyJDSGMIINKLWWQL-OPEAARRCSA-N
XLogP4.40
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 169079794) is 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is JDSGMIINKLWWQL-OPEAARRCSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-19-16-37(27-14-28(38)35(2)26-13-12-24(15-33)34-29(26)27)25(18-39-3)17-36(19)30(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h4-14,19,25,30H,16-18H2,1-3H3/t19?,25-/m1/s1.
What are the key properties of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 529.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 169079794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).