2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile

C27H23ClFN3O — CID 169256801

IUPAC2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile
SMILESCc1cc(CC(C)(C)F)c(Cl)cc1-c1cc(OCc2ccccc2)c2c(C#N)nccc2n1
InChIInChI=1S/C27H23ClFN3O/c1-17-11-19(14-27(2,3)29)21(28)12-20(17)23-13-25(33-16-18-7-5-4-6-8-18)26-22(32-23)9-10-31-24(26)15-30/h4-13H,14,16H2,1-3H3
InChIKeyRRTNSVMPIVRQGH-UHFFFAOYSA-N
MW459.95 g/mol
LogP7.00
Rot. Bonds6

About 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile

2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile (PubChem CID 169256801) has the molecular formula C27H23ClFN3O and a molecular weight of 459.95 g/mol. Its IUPAC name is 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile
PubChem CID169256801
Molecular FormulaC27H23ClFN3O
Molecular Weight459.95 g/mol
Exact Mass459.15
IUPAC Name2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile
SMILESCc1cc(CC(C)(C)F)c(Cl)cc1-c1cc(OCc2ccccc2)c2c(C#N)nccc2n1
InChIInChI=1S/C27H23ClFN3O/c1-17-11-19(14-27(2,3)29)21(28)12-20(17)23-13-25(33-16-18-7-5-4-6-8-18)26-22(32-23)9-10-31-24(26)15-30/h4-13H,14,16H2,1-3H3
InChIKeyRRTNSVMPIVRQGH-UHFFFAOYSA-N
XLogP7.00
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile?
The IUPAC name of 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile (CID 169256801) is 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile.
What is the SMILES notation for 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile?
The canonical SMILES for 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile is Cc1cc(CC(C)(C)F)c(Cl)cc1-c1cc(OCc2ccccc2)c2c(C#N)nccc2n1.
What is the InChIKey of 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile?
The InChIKey is RRTNSVMPIVRQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O/c1-17-11-19(14-27(2,3)29)21(28)12-20(17)23-13-25(33-16-18-7-5-4-6-8-18)26-22(32-23)9-10-31-24(26)15-30/h4-13H,14,16H2,1-3H3.
What are the key properties of 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile?
2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile has a molecular weight of 459.95 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(2-fluoro-2-methylpropyl)-2-methylphenyl]-4-phenylmethoxy-1,6-naphthyridine-5-carbonitrile is sourced from PubChem (CID 169256801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).