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

C28H24ClF2N5O — CID 146466515

IUPAC8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@H]1CN(c2c(Cl)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H24ClF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyUFIZEEXQYAMFJQ-KRWDZBQOSA-N
MW519.98 g/mol
LogP5.04
Rot. Bonds4

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

8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466515) has the molecular formula C28H24ClF2N5O and a molecular weight of 519.98 g/mol. Its IUPAC name is 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466515
Molecular FormulaC28H24ClF2N5O
Molecular Weight519.98 g/mol
Exact Mass519.16
IUPAC Name8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@H]1CN(c2c(Cl)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H24ClF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyUFIZEEXQYAMFJQ-KRWDZBQOSA-N
XLogP5.04
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466515) is 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@H]1CN(c2c(Cl)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]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is UFIZEEXQYAMFJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 519.98 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).