8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H24F2N6O — CID 146466189

IUPAC8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H24F2N6O/c1-18-17-36(28-24(16-33)29(38)35(2)25-12-11-23(15-32)34-26(25)28)13-14-37(18)27(19-3-7-21(30)8-4-19)20-5-9-22(31)10-6-20/h3-12,18,27H,13-14,17H2,1-2H3/t18-/m0/s1
InChIKeyOOIWSXYERVFIRZ-SFHVURJKSA-N
MW510.55 g/mol
LogP4.26
Rot. Bonds4

About 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466189) has the molecular formula C29H24F2N6O and a molecular weight of 510.55 g/mol. Its IUPAC name is 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146466189
Molecular FormulaC29H24F2N6O
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H24F2N6O/c1-18-17-36(28-24(16-33)29(38)35(2)25-12-11-23(15-32)34-26(25)28)13-14-37(18)27(19-3-7-21(30)8-4-19)20-5-9-22(31)10-6-20/h3-12,18,27H,13-14,17H2,1-2H3/t18-/m0/s1
InChIKeyOOIWSXYERVFIRZ-SFHVURJKSA-N
XLogP4.26
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466189) is 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is OOIWSXYERVFIRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24F2N6O/c1-18-17-36(28-24(16-33)29(38)35(2)25-12-11-23(15-32)34-26(25)28)13-14-37(18)27(19-3-7-21(30)8-4-19)20-5-9-22(31)10-6-20/h3-12,18,27H,13-14,17H2,1-2H3/t18-/m0/s1.
What are the key properties of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 510.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).