8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H25F2N7O — CID 146466232

IUPAC8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(c1ccc(F)cc1)c1ncccc1F
InChIInChI=1S/C29H25F2N7O/c1-17-16-38(28-22(14-33)29(39)36(3)24-11-10-21(13-32)35-26(24)28)18(2)15-37(17)27(19-6-8-20(30)9-7-19)25-23(31)5-4-12-34-25/h4-12,17-18,27H,15-16H2,1-3H3/t17-,18+,27?/m1/s1
InChIKeyRSYWXFOXHQAGMT-QIXCQHHOSA-N
MW525.56 g/mol
LogP4.04
Rot. Bonds4

About 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466232) has the molecular formula C29H25F2N7O and a molecular weight of 525.56 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146466232
Molecular FormulaC29H25F2N7O
Molecular Weight525.56 g/mol
Exact Mass525.21
IUPAC Name8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(c1ccc(F)cc1)c1ncccc1F
InChIInChI=1S/C29H25F2N7O/c1-17-16-38(28-22(14-33)29(39)36(3)24-11-10-21(13-32)35-26(24)28)18(2)15-37(17)27(19-6-8-20(30)9-7-19)25-23(31)5-4-12-34-25/h4-12,17-18,27H,15-16H2,1-3H3/t17-,18+,27?/m1/s1
InChIKeyRSYWXFOXHQAGMT-QIXCQHHOSA-N
XLogP4.04
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466232) is 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(c1ccc(F)cc1)c1ncccc1F.
What is the InChIKey of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is RSYWXFOXHQAGMT-QIXCQHHOSA-N. The full InChI is InChI=1S/C29H25F2N7O/c1-17-16-38(28-22(14-33)29(39)36(3)24-11-10-21(13-32)35-26(24)28)18(2)15-37(17)27(19-6-8-20(30)9-7-19)25-23(31)5-4-12-34-25/h4-12,17-18,27H,15-16H2,1-3H3/t17-,18+,27?/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 525.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).