8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H28ClFN6O — CID 146466022

IUPAC8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(F)cn1
InChIInChI=1S/C29H28ClFN6O/c1-4-23-17-36(26-13-27(38)35(3)25-12-10-22(14-32)34-28(25)26)18(2)16-37(23)29(19-5-7-20(30)8-6-19)24-11-9-21(31)15-33-24/h5-13,15,18,23,29H,4,16-17H2,1-3H3/t18-,23+,29?/m0/s1
InChIKeyDXMINKCABUDLSH-IWPIYJETSA-N
MW531.04 g/mol
LogP5.07
Rot. Bonds5

About 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466022) has the molecular formula C29H28ClFN6O and a molecular weight of 531.04 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466022
Molecular FormulaC29H28ClFN6O
Molecular Weight531.04 g/mol
Exact Mass530.20
IUPAC Name8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(F)cn1
InChIInChI=1S/C29H28ClFN6O/c1-4-23-17-36(26-13-27(38)35(3)25-12-10-22(14-32)34-28(25)26)18(2)16-37(23)29(19-5-7-20(30)8-6-19)24-11-9-21(31)15-33-24/h5-13,15,18,23,29H,4,16-17H2,1-3H3/t18-,23+,29?/m0/s1
InChIKeyDXMINKCABUDLSH-IWPIYJETSA-N
XLogP5.07
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466022) is 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(F)cn1.
What is the InChIKey of 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DXMINKCABUDLSH-IWPIYJETSA-N. The full InChI is InChI=1S/C29H28ClFN6O/c1-4-23-17-36(26-13-27(38)35(3)25-12-10-22(14-32)34-28(25)26)18(2)16-37(23)29(19-5-7-20(30)8-6-19)24-11-9-21(31)15-33-24/h5-13,15,18,23,29H,4,16-17H2,1-3H3/t18-,23+,29?/m0/s1.
What are the key properties of 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 531.04 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).