8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H26Cl2FN5O — CID 146466099

IUPAC8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2c(F)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2FN5O/c1-3-23-17-36(28-25(32)29(38)35(2)24-13-12-22(16-33)34-26(24)28)14-15-37(23)27(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-13,23,27H,3,14-15,17H2,1-2H3/t23-/m1/s1
InChIKeyMIWIPWBNSXFJOM-HSZRJFAPSA-N
MW550.47 g/mol
LogP5.94
Rot. Bonds5

About 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466099) has the molecular formula C29H26Cl2FN5O and a molecular weight of 550.47 g/mol. Its IUPAC name is 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466099
Molecular FormulaC29H26Cl2FN5O
Molecular Weight550.47 g/mol
Exact Mass549.15
IUPAC Name8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2c(F)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2FN5O/c1-3-23-17-36(28-25(32)29(38)35(2)24-13-12-22(16-33)34-26(24)28)14-15-37(23)27(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-13,23,27H,3,14-15,17H2,1-2H3/t23-/m1/s1
InChIKeyMIWIPWBNSXFJOM-HSZRJFAPSA-N
XLogP5.94
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466099) is 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(c2c(F)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is MIWIPWBNSXFJOM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O/c1-3-23-17-36(28-25(32)29(38)35(2)24-13-12-22(16-33)34-26(24)28)14-15-37(23)27(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-13,23,27H,3,14-15,17H2,1-2H3/t23-/m1/s1.
What are the key properties of 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 550.47 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).